Accelerating materials science with high-throughput computations and machine learning

Ong, Shyue Ping

doi:10.1016/j.commatsci.2019.01.013

Title: Accelerating materials science with high-throughput computations and machine learning

Abstract

With unprecedented amounts of materials data generated from experiments as well as high-throughput density functional theory calculations, machine learning techniques has the potential to greatly accelerate materials discovery and design. In this report we review our efforts in the Materials Virtual Lab to integrate software automation, data generation and curation and machine learning to (i) design and optimize technological materials for energy storage, energy efficiency and high-temperature alloys; (ii) develop scalable quantum-accurate models, and (iii) enhance the speed and accuracy in interpreting characterization spectra.

Authors:

^[1]

University of California San Diego, La Jolla, CA (United States). Materials Virtual Laboratory

Publication Date:: Fri Feb 01 00:00:00 EST 2019

Research Org.:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States); University of California San Diego, La Jolla, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF); US Department of the Navy, Office of Naval Research (ONR)

OSTI Identifier:: 1528949

Alternate Identifier(s):: OSTI ID: 1529421

Grant/Contract Number:: SC0012583; SC0012118; 1436976; N00014-15-1-0030; 1411192; N00014-16-1-2621; 1640899

Resource Type:: Accepted Manuscript

Journal Name:: Computational Materials Science

Additional Journal Information:: Journal Volume: 161; Journal Issue: C; Journal ID: ISSN 0927-0256

Publisher:: Elsevier

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; machine learning; high-throughput; materials discovery; materials design; multi-scale models

Citation Formats


                    Ong, Shyue Ping. Accelerating materials science with high-throughput computations and machine learning.  United States: N. p., 2019. 
Web.  doi:10.1016/j.commatsci.2019.01.013.

Copy to clipboard


                    Ong, Shyue Ping. Accelerating materials science with high-throughput computations and machine learning.  United States.  https://doi.org/10.1016/j.commatsci.2019.01.013

Copy to clipboard


                    Ong, Shyue Ping. Fri .  
"Accelerating materials science with high-throughput computations and machine learning".  United States.  https://doi.org/10.1016/j.commatsci.2019.01.013.  https://www.osti.gov/servlets/purl/1528949.

Copy to clipboard


                    
@article{osti_1528949,

  title        = {Accelerating materials science with high-throughput computations and machine learning},

  author       = {Ong, Shyue Ping},

  abstractNote = {With unprecedented amounts of materials data generated from experiments as well as high-throughput density functional theory calculations, machine learning techniques has the potential to greatly accelerate materials discovery and design. In this report we review our efforts in the Materials Virtual Lab to integrate software automation, data generation and curation and machine learning to (i) design and optimize technological materials for energy storage, energy efficiency and high-temperature alloys; (ii) develop scalable quantum-accurate models, and (iii) enhance the speed and accuracy in interpreting characterization spectra.},

  doi          = {10.1016/j.commatsci.2019.01.013},

  journal      = {Computational Materials Science},

  number       = C,

  volume       = 161,

  place        = {United States},

  year         = {Fri Feb 01 00:00:00 EST 2019},

  month        = {Fri Feb 01 00:00:00 EST 2019}

}

Copy to clipboard

Journal Article:

Free Publicly Available Full Text

Accepted Manuscript (Publisher)

Accepted Manuscript (DOE)

Publisher's Version of Record

https://doi.org/10.1016/j.commatsci.2019.01.013

Other availability

Search WorldCat to find libraries that may hold this journal

Citation Metrics:

Cited by: 51 works

Citation information provided by
Web of Science

Save / Share:

Export Metadata

Save to My Library

Works referenced in this record:

Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965

Kohn, W.; Sham, L. J.
Physical Review, Vol. 140, Issue 4A, p. A1133-A1138
DOI: 10.1103/PhysRev.140.A1133

Inhomogeneous Electron Gas
journal, November 1964

Hohenberg, P.; Kohn, W.
Physical Review, Vol. 136, Issue 3B, p. B864-B871
DOI: 10.1103/PhysRev.136.B864

Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis
journal, February 2013

Ong, Shyue Ping; Richards, William Davidson; Jain, Anubhav
Computational Materials Science, Vol. 68
DOI: 10.1016/j.commatsci.2012.10.028

FireWorks: a dynamic workflow system designed for high-throughput applications: FireWorks: A Dynamic Workflow System Designed for High-Throughput Applications
journal, May 2015

Jain, Anubhav; Ong, Shyue Ping; Chen, Wei
Concurrency and Computation: Practice and Experience, Vol. 27, Issue 17
DOI: 10.1002/cpe.3505

Atomate: A high-level interface to generate, execute, and analyze computational materials science workflows
journal, November 2017

Mathew, Kiran; Montoya, Joseph H.; Faghaninia, Alireza
Computational Materials Science, Vol. 139
DOI: 10.1016/j.commatsci.2017.07.030

Phosphates as Lithium-Ion Battery Cathodes: An Evaluation Based on High-Throughput ab Initio Calculations
journal, August 2011

Hautier, Geoffroy; Jain, Anubhav; Ong, Shyue Ping
Chemistry of Materials, Vol. 23, Issue 15
DOI: 10.1021/cm200949v

Novel mixed polyanions lithium-ion battery cathode materials predicted by high-throughput ab initio computations
journal, January 2011

Hautier, Geoffroy; Jain, Anubhav; Chen, Hailong
Journal of Materials Chemistry, Vol. 21, Issue 43
DOI: 10.1039/c1jm12216a

Phase stability, electrochemical stability and ionic conductivity of the Li _10±1 MP ₂ X ₁₂ (M = Ge, Si, Sn, Al or P, and X = O, S or Se) family of superionic conductors
journal, January 2013

Ong, Shyue Ping; Mo, Yifei; Richards, William Davidson
Energy Environ. Sci., Vol. 6, Issue 1
DOI: 10.1039/C2EE23355J

Computational high-throughput screening of electrocatalytic materials for hydrogen evolution
journal, October 2006

Greeley, Jeff; Jaramillo, Thomas F.; Bonde, Jacob
Nature Materials, Vol. 5, Issue 11, p. 909-913
DOI: 10.1038/nmat1752

A search model for topological insulators with high-throughput robustness descriptors
journal, May 2012

Yang, Kesong; Setyawan, Wahyu; Wang, Shidong
Nature Materials, Vol. 11, Issue 7
DOI: 10.1038/nmat3332

The Harvard Clean Energy Project: Large-Scale Computational Screening and Design of Organic Photovoltaics on the World Community Grid
journal, August 2011

Hachmann, Johannes; Olivares-Amaya, Roberto; Atahan-Evrenk, Sule
The Journal of Physical Chemistry Letters, Vol. 2, Issue 17
DOI: 10.1021/jz200866s

Commentary: The Materials Project: A materials genome approach to accelerating materials innovation
journal, July 2013

Jain, Anubhav; Ong, Shyue Ping; Hautier, Geoffroy
APL Materials, Vol. 1, Issue 1
DOI: 10.1063/1.4812323

Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD)
journal, September 2013

Saal, James E.; Kirklin, Scott; Aykol, Muratahan
JOM, Vol. 65, Issue 11
DOI: 10.1007/s11837-013-0755-4

AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations
journal, June 2012

Curtarolo, Stefano; Setyawan, Wahyu; Wang, Shidong
Computational Materials Science, Vol. 58
DOI: 10.1016/j.commatsci.2012.02.002

Mastering the game of Go without human knowledge
journal, October 2017

Silver, David; Schrittwieser, Julian; Simonyan, Karen
Nature, Vol. 550, Issue 7676
DOI: 10.1038/nature24270

In Silico Labeling: Predicting Fluorescent Labels in Unlabeled Images
journal, April 2018

Christiansen, Eric M.; Yang, Samuel J.; Ando, D. Michael
Cell, Vol. 173, Issue 3
DOI: 10.1016/j.cell.2018.03.040

Generalized Gradient Approximation Made Simple
journal, October 1996

Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
DOI: 10.1103/PhysRevLett.77.3865

Ror2 signaling regulates Golgi structure and transport through IFT20 for tumor invasiveness
journal, January 2017

Nishita, Michiru; Park, Seung-Yeol; Nishio, Tadashi
Scientific Reports, Vol. 7, Issue 1
DOI: 10.1038/s41598-016-0028-x

van der Waals Interactions in Layered Lithium Cobalt Oxides
journal, August 2015

Aykol, Muratahan; Kim, Soo; Wolverton, C.
The Journal of Physical Chemistry C, Vol. 119, Issue 33
DOI: 10.1021/acs.jpcc.5b06240

Elastic properties of bulk and low-dimensional materials using van der Waals density functional
journal, July 2018

Choudhary, Kamal; Cheon, Gowoon; Reed, Evan
Physical Review B, Vol. 98, Issue 1
DOI: 10.1103/PhysRevB.98.014107

Assessment of van der Waals inclusive density functional theory methods for layered electroactive materials
journal, January 2017

Lozano, Ariel; Escribano, Bruno; Akhmatskaya, Elena
Physical Chemistry Chemical Physics, Vol. 19, Issue 15
DOI: 10.1039/C7CP00284J

Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional
journal, June 2016

Sun, Jianwei; Remsing, Richard C.; Zhang, Yubo
Nature Chemistry, Vol. 8, Issue 9
DOI: 10.1038/nchem.2535

Surface energies of elemental crystals
journal, September 2016

Tran, Richard; Xu, Zihan; Radhakrishnan, Balachandran
Scientific Data, Vol. 3, Issue 1
DOI: 10.1038/sdata.2016.80

High-throughput computational X-ray absorption spectroscopy
journal, July 2018

Mathew, Kiran; Zheng, Chen; Winston, Donald
Scientific Data, Vol. 5, Issue 1
DOI: 10.1038/sdata.2018.151

Automated generation and ensemble-learned matching of X-ray absorption spectra
journal, March 2018

Zheng, Chen; Mathew, Kiran; Chen, Chi
npj Computational Materials, Vol. 4, Issue 1
DOI: 10.1038/s41524-018-0067-x

Elastic Properties of Alkali Superionic Conductor Electrolytes from First Principles Calculations
journal, November 2015

Deng, Zhi; Wang, Zhenbin; Chu, Iek-Heng
Journal of The Electrochemical Society, Vol. 163, Issue 2
DOI: 10.1149/2.0061602jes

Aqueous Stability of Alkali Superionic Conductors from First-Principles Calculations
journal, April 2016

Radhakrishnan, Balachandran; Ong, Shyue Ping
Frontiers in Energy Research, Vol. 4
DOI: 10.3389/fenrg.2016.00016

Progress and prospective of solid-state lithium batteries
journal, February 2013

Takada, Kazunori
Acta Materialia, Vol. 61, Issue 3, p. 759-770
DOI: 10.1016/j.actamat.2012.10.034

Inorganic solid Li ion conductors: An overview
journal, June 2009

Knauth, Philippe
Solid State Ionics, Vol. 180, Issue 14-16, p. 911-916
DOI: 10.1016/j.ssi.2009.03.022

A lithium superionic conductor
journal, July 2011

Kamaya, Noriaki; Homma, Kenji; Yamakawa, Yuichiro
Nature Materials, Vol. 10, Issue 9, p. 682-686
DOI: 10.1038/nmat3066

Superionic glass-ceramic electrolytes for room-temperature rechargeable sodium batteries
journal, January 2012

Hayashi, Akitoshi; Noi, Kousuke; Sakuda, Atsushi
Nature Communications, Vol. 3, Issue 1
DOI: 10.1038/ncomms1843

Design principles for solid-state lithium superionic conductors
journal, August 2015

Wang, Yan; Richards, William Davidson; Ong, Shyue Ping
Nature Materials, Vol. 14, Issue 10
DOI: 10.1038/nmat4369

Rational Composition Optimization of the Lithium-Rich Li ₃ OCl _{1– x} Br _x Anti-Perovskite Superionic Conductors
journal, May 2015

Deng, Zhi; Radhakrishnan, Balachandran; Ong, Shyue Ping
Chemistry of Materials, Vol. 27, Issue 10
DOI: 10.1021/acs.chemmater.5b00988

Role of Na ⁺ Interstitials and Dopants in Enhancing the Na ⁺ Conductivity of the Cubic Na ₃ PS ₄ Superionic Conductor
journal, December 2015

Zhu, Zhuoying; Chu, Iek-Heng; Deng, Zhi
Chemistry of Materials, Vol. 27, Issue 24
DOI: 10.1021/acs.chemmater.5b03656

Room-Temperature All-solid-state Rechargeable Sodium-ion Batteries with a Cl-doped Na3PS4 Superionic Conductor
journal, September 2016

Chu, Iek-Heng; Kompella, Christopher S.; Nguyen, Han
Scientific Reports, Vol. 6, Issue 1
DOI: 10.1038/srep33733

Li ₃ Y(PS ₄ ) ₂ and Li ₅ PS ₄ Cl ₂ : New Lithium Superionic Conductors Predicted from Silver Thiophosphates using Efficiently Tiered Ab Initio Molecular Dynamics Simulations
journal, November 2016

Zhu, Zhuoying; Chu, Iek-Heng; Ong, Shyue Ping
Chemistry of Materials, Vol. 29, Issue 6
DOI: 10.1021/acs.chemmater.6b04049

Insights into the Performance Limits of the Li ₇ P ₃ S ₁₁ Superionic Conductor: A Combined First-Principles and Experimental Study
journal, March 2016

Chu, Iek-Heng; Nguyen, Han; Hy, Sunny
ACS Applied Materials & Interfaces, Vol. 8, Issue 12
DOI: 10.1021/acsami.6b00833

Data-Driven First-Principles Methods for the Study and Design of Alkali Superionic Conductors
journal, September 2016

Deng, Zhi; Zhu, Zhuoying; Chu, Iek-Heng
Chemistry of Materials, Vol. 29, Issue 1
DOI: 10.1021/acs.chemmater.6b02648

Experimental and Computational Evaluation of a Sodium-Rich Anti-Perovskite for Solid State Electrolytes
journal, January 2016

Nguyen, Han; Hy, Sunny; Wu, Erik
Journal of The Electrochemical Society, Vol. 163, Issue 10
DOI: 10.1149/2.0091610jes

Divalent-doped Na3Zr2Si2PO12 natrium superionic conductor: Improving the ionic conductivity via simultaneously optimizing the phase and chemistry of the primary and secondary phases
journal, April 2017

Samiee, Mojtaba; Radhakrishnan, Balachandran; Rice, Zane
Journal of Power Sources, Vol. 347
DOI: 10.1016/j.jpowsour.2017.02.042

Probing Solid–Solid Interfacial Reactions in All-Solid-State Sodium-Ion Batteries with First-Principles Calculations
journal, December 2017

Tang, Hanmei; Deng, Zhi; Lin, Zhuonan
Chemistry of Materials, Vol. 30, Issue 1
DOI: 10.1021/acs.chemmater.7b04096

Superionic Conductivity in Lithium-Rich Anti-Perovskites
journal, August 2012

Zhao, Yusheng; Daemen, Luke L.
Journal of the American Chemical Society, Vol. 134, Issue 36
DOI: 10.1021/ja305709z

Ultimate Limits to Intercalation Reactions for Lithium Batteries
journal, October 2014

Whittingham, M. Stanley
Chemical Reviews, Vol. 114, Issue 23
DOI: 10.1021/cr5003003

Can Multielectron Intercalation Reactions Be the Basis of Next Generation Batteries?
journal, January 2018

Whittingham, M. Stanley; Siu, Carrie; Ding, Jia
Accounts of Chemical Research, Vol. 51, Issue 2
DOI: 10.1021/acs.accounts.7b00527

Effect of Structure on the Fe[sup 3+]∕Fe[sup 2+] Redox Couple in Iron Phosphates
journal, January 1997

Padhi, A. K.
Journal of The Electrochemical Society, Vol. 144, Issue 5
DOI: 10.1149/1.1837649

Thermodynamics, Kinetics and Structural Evolution of ε-LiVOPO ₄ over Multiple Lithium Intercalation
journal, February 2016

Lin, Yuh-Chieh; Wen, Bohua; Wiaderek, Kamila M.
Chemistry of Materials, Vol. 28, Issue 6
DOI: 10.1021/acs.chemmater.5b04880

Comparison of the polymorphs of VOPO ₄ as multi-electron cathodes for rechargeable alkali-ion batteries
journal, January 2017

Lin, Yuh-Chieh; Hidalgo, Marc F. V.; Chu, Iek-Heng
Journal of Materials Chemistry A, Vol. 5, Issue 33
DOI: 10.1039/C7TA04558A

Uniform second Li ion intercalation in solid state ϵ-LiVOPO4
journal, August 2016

Wangoh, Linda W.; Sallis, Shawn; Wiaderek, Kamila M.
Applied Physics Letters, Vol. 109, Issue 5
DOI: 10.1063/1.4960452

Molybdenum Substituted Vanadyl Phosphate ε-VOPO ₄ with Enhanced Two-Electron Transfer Reversibility and Kinetics for Lithium-Ion Batteries
journal, April 2016

Wen, Bohua; Wang, Qi; Lin, Yuhchieh
Chemistry of Materials, Vol. 28, Issue 9
DOI: 10.1021/acs.chemmater.6b00891

KVOPO ₄ : A New High Capacity Multielectron Na-Ion Battery Cathode
journal, May 2018

Ding, Jia; Lin, Yuh-Chieh; Liu, Jue
Advanced Energy Materials, Vol. 8, Issue 21
DOI: 10.1002/aenm.201800221

A revolution in lighting
journal, April 2015

Pust, Philipp; Schmidt, Peter J.; Schnick, Wolfgang
Nature Materials, Vol. 14, Issue 5
DOI: 10.1038/nmat4270

Mining Unexplored Chemistries for Phosphors for High-Color-Quality White-Light-Emitting Diodes
journal, May 2018

Wang, Zhenbin; Ha, Jungmin; Kim, Yoon Hwa
Joule, Vol. 2, Issue 5
DOI: 10.1016/j.joule.2018.01.015

The inorganic crystal structure data base
journal, May 1983

Bergerhoff, G.; Hundt, R.; Sievers, R.
Journal of Chemical Information and Modeling, Vol. 23, Issue 2
DOI: 10.1021/ci00038a003

Electronic Structure Descriptor for the Discovery of Narrow-Band Red-Emitting Phosphors
journal, May 2016

Wang, Zhenbin; Chu, Iek-Heng; Zhou, Fei
Chemistry of Materials, Vol. 28, Issue 11
DOI: 10.1021/acs.chemmater.6b01496

Elucidating Structure–Composition–Property Relationships of the β-SiAlON:Eu ²⁺ Phosphor
journal, November 2016

Wang, Zhenbin; Ye, Weike; Chu, Iek-Heng
Chemistry of Materials, Vol. 28, Issue 23
DOI: 10.1021/acs.chemmater.6b03555

Understanding the links between composition, polyhedral distortion, and luminescence properties in green-emitting β-Si_6−zAl_zO_zN_8−z:Eu²⁺ phosphors
journal, January 2017

Cozzan, Clayton; Laurita, Geneva; Gaultois, Michael W.
Journal of Materials Chemistry C, Vol. 5, Issue 38
DOI: 10.1039/C7TC03039H

Thermal properties of graphite, molybdenum and tantalum to their destruction temperatures
journal, August 1960

Rasor, N. S.; McClelland, J. D.
Journal of Physics and Chemistry of Solids, Vol. 15, Issue 1-2
DOI: 10.1016/0022-3697(60)90095-0

Nanostructured high-strength molybdenum alloys with unprecedented tensile ductility
journal, January 2013

Liu, G.; Zhang, G. J.; Jiang, F.
Nature Materials, Vol. 12, Issue 4
DOI: 10.1038/nmat3544

Toughening of brittle materials by grain boundary engineering
journal, December 2004

Watanabe, Tadao; Tsurekawa, Sadahiro
Materials Science and Engineering: A, Vol. 387-389
DOI: 10.1016/j.msea.2004.01.140

Computational study of metallic dopant segregation and embrittlement at molybdenum grain boundaries
journal, September 2016

Tran, Richard; Xu, Zihan; Zhou, Naixie
Acta Materialia, Vol. 117
DOI: 10.1016/j.actamat.2016.07.005

Bismuth-induced embrittlement of copper grain boundaries
journal, August 2004

Duscher, Gerd; Chisholm, Matthew F.; Alber, Uwe
Nature Materials, Vol. 3, Issue 9
DOI: 10.1038/nmat1191

Molybdenum Silicide Based Materials and Their Properties
journal, June 1999

Yao, Z.; Stiglich, J.; Sudarshan, T. S.
Journal of Materials Engineering and Performance, Vol. 8, Issue 3
DOI: 10.1361/105994999770346837

Pesting of the high-temperature intermetallic MoSi2
journal, December 1993

Chou, T. C.; Nieh, T. G.
JOM, Vol. 45, Issue 12
DOI: 10.1007/BF03222509

Mo-Si-B Alloys for Ultrahigh-Temperature Structural Applications
journal, June 2012

Lemberg, J. A.; Ritchie, R. O.
Advanced Materials, Vol. 24, Issue 26
DOI: 10.1002/adma.201200764

Improvement in the ductility of molybdenum alloys due to grain boundary segregation
journal, February 2002

Miller, M. K.; Kenik, E. A.; Mousa, M. S.
Scripta Materialia, Vol. 46, Issue 4
DOI: 10.1016/S1359-6462(01)01242-8

Effect of Zr, B and C additions on the ductility of molybdenum
journal, April 2002

Miller, M. K.; Bryhan, A. J.
Materials Science and Engineering: A, Vol. 327, Issue 1
DOI: 10.1016/S0921-5093(01)01880-9

Ductilization of Mo–Si solid solutions manufactured by powder metallurgy
journal, August 2009

Saage, H.; Krüger, M.; Sturm, D.
Acta Materialia, Vol. 57, Issue 13
DOI: 10.1016/j.actamat.2009.04.040

Role of Zr in strengthening MoSi2 from density functional theory calculations
journal, February 2018

Zheng, Hui; Tran, Richard; Li, Xiang-Guo
Acta Materialia, Vol. 145
DOI: 10.1016/j.actamat.2017.12.017

Spectral neighbor analysis method for automated generation of quantum-accurate interatomic potentials
journal, March 2015

Thompson, A. P.; Swiler, L. P.; Trott, C. R.
Journal of Computational Physics, Vol. 285
DOI: 10.1016/j.jcp.2014.12.018

Quantum-accurate spectral neighbor analysis potential models for Ni-Mo binary alloys and fcc metals
journal, September 2018

Li, Xiang-Guo; Hu, Chongze; Chen, Chi
Physical Review B, Vol. 98, Issue 9
DOI: 10.1103/PhysRevB.98.094104

Accurate force field for molybdenum by machine learning large materials data
journal, September 2017

Chen, Chi; Deng, Zhi; Tran, Richard
Physical Review Materials, Vol. 1, Issue 4
DOI: 10.1103/PhysRevMaterials.1.043603

On representing chemical environments
journal, May 2013

Bartók, Albert P.; Kondor, Risi; Csányi, Gábor
Physical Review B, Vol. 87, Issue 18
DOI: 10.1103/PhysRevB.87.184115

The equilibrium diagram of the system molybdenum-nickel
journal, September 1964

Casselton, R. E. W.; Hume-Rothery, W.
Journal of the Less Common Metals, Vol. 7, Issue 3
DOI: 10.1016/0022-5088(64)90068-2

Calculating phase diagrams using PANDAT and panengine
journal, December 2003

Chen, S. -L.; Zhang, F.; Xie, F. -Y.
JOM, Vol. 55, Issue 12
DOI: 10.1007/s11837-003-0010-5

Formation enthalpies by mixing GGA and GGA $+$ $U$ calculations
journal, July 2011

Jain, Anubhav; Hautier, Geoffroy; Ong, Shyue Ping
Physical Review B, Vol. 84, Issue 4
DOI: 10.1103/PhysRevB.84.045115

Accuracy of density functional theory in predicting formation energies of ternary oxides from binary oxides and its implication on phase stability
journal, April 2012

Hautier, Geoffroy; Ong, Shyue Ping; Jain, Anubhav
Physical Review B, Vol. 85, Issue 15
DOI: 10.1103/PhysRevB.85.155208

Predicting the Thermodynamic Stability of Solids Combining Density Functional Theory and Machine Learning
journal, May 2017

Schmidt, Jonathan; Shi, Jingming; Borlido, Pedro
Chemistry of Materials, Vol. 29, Issue 12
DOI: 10.1021/acs.chemmater.7b00156

Combinatorial screening for new materials in unconstrained composition space with machine learning
journal, March 2014

Meredig, B.; Agrawal, A.; Kirklin, S.
Physical Review B, Vol. 89, Issue 9
DOI: 10.1103/PhysRevB.89.094104

Machine Learning Energies of 2 Million Elpasolite $(A B C_{2} D_{6})$ Crystals
journal, September 2016

Faber, Felix A.; Lindmaa, Alexander; von Lilienfeld, O. Anatole
Physical Review Letters, Vol. 117, Issue 13
DOI: 10.1103/PhysRevLett.117.135502

Universal fragment descriptors for predicting properties of inorganic crystals
journal, June 2017

Isayev, Olexandr; Oses, Corey; Toher, Cormac
Nature Communications, Vol. 8, Issue 1
DOI: 10.1038/ncomms15679

Predicting the thermodynamic stability of perovskite oxides using machine learning models
journal, July 2018

Li, Wei; Jacobs, Ryan; Morgan, Dane
Computational Materials Science, Vol. 150
DOI: 10.1016/j.commatsci.2018.04.033

Deep learning
journal, May 2015

LeCun, Yann; Bengio, Yoshua; Hinton, Geoffrey
Nature, Vol. 521, Issue 7553
DOI: 10.1038/nature14539

Deep neural networks for accurate predictions of crystal stability
journal, September 2018

Ye, Weike; Chen, Chi; Wang, Zhenbin
Nature Communications, Vol. 9, Issue 1
DOI: 10.1038/s41467-018-06322-x

Oxidation energies of transition metal oxides within the $GGA + U$ framework
journal, May 2006

Wang, Lei; Maxisch, Thomas; Ceder, Gerbrand
Physical Review B, Vol. 73, Issue 19
DOI: 10.1103/PhysRevB.73.195107

Theoretical approaches to x-ray absorption fine structure
journal, July 2000

Rehr, J. J.; Albers, R. C.
Reviews of Modern Physics, Vol. 72, Issue 3
DOI: 10.1103/RevModPhys.72.621

Ab initio theory and calculations of X-ray spectra
journal, July 2009

Rehr, John J.; Kas, Joshua J.; Prange, Micah P.
Comptes Rendus Physique, Vol. 10, Issue 6
DOI: 10.1016/j.crhy.2008.08.004

Band-structure calculations for the 3 $d$ transition metal oxides in $G W$
journal, February 2013

Lany, Stephan
Physical Review B, Vol. 87, Issue 8
DOI: 10.1103/PhysRevB.87.085112

Computational screening of high-performance optoelectronic materials using OptB88vdW and TB-mBJ formalisms
journal, May 2018

Choudhary, Kamal; Zhang, Qin; Reid, Andrew C. E.
Scientific Data, Vol. 5, Issue 1
DOI: 10.1038/sdata.2018.82

Efficient implementation of core-excitation Bethe–Salpeter equation calculations
journal, December 2015

Gilmore, K.; Vinson, John; Shirley, E. L.
Computer Physics Communications, Vol. 197
DOI: 10.1016/j.cpc.2015.08.014

Bethe-Salpeter equation calculations of core excitation spectra
journal, March 2011

Vinson, J.; Rehr, J. J.; Kas, J. J.
Physical Review B, Vol. 83, Issue 11
DOI: 10.1103/PhysRevB.83.115106

Works referencing / citing this record:

Machine learning and big scientific data
journal, January 2020

Hey, Tony; Butler, Keith; Jackson, Sam
Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 378, Issue 2166
DOI: 10.1098/rsta.2019.0054

Similar Records in DOE PAGES and OSTI.GOV collections:

Combining machine learning and high-throughput experimentation to discover photocatalytically active organic molecules

Journal Article Li, Xiaobo ; Maffettone, Phillip M. ; Che, Yu ; ... - Chemical Science

Light-absorbing organic molecules are useful components in photocatalysts, but it is difficult to formulate reliable structure–property design rules. More than 100 million unique chemical compounds are documented in the PubChem database, and a significant sub-set of these are π-conjugated, light-absorbing molecules that might in principle act as photocatalysts. Nature has used natural selection to evolve photosynthetic assemblies; by contrast, our ability to navigate the enormous potential search space of organic photocatalysts in the laboratory is limited. Here, we integrate experiment, computation, and machine learning to address this challenge. A library of 572 aromatic organic molecules was assembled with diverse compositionsmore »« less
https://doi.org/10.1039/D1SC02150H
Audacity of huge: overcoming challenges of data scarcity and data quality for machine learning in computational materials discovery

Journal Article Nandy, Aditya ; Duan, Chenru ; Kulik, Heather J. - Current Opinion in Chemical Engineering

Machine learning (ML)-accelerated discovery requires large amounts of high-fidelity data to reveal predictive structure–property relationships. For many properties of interest in materials discovery, the challenging nature and high cost of data generation has resulted in a data landscape that is both scarcely populated and of dubious quality. Data-driven techniques starting to overcome these limitations include the use of consensus across functionals in density functional theory, the development of new functionals or accelerated electronic structure theories, and the detection of where computationally demanding methods are most necessary. When properties cannot be reliably simulated, large experimental data sets can be used tomore »« less
https://doi.org/10.1016/j.coche.2021.100778

Full Text Available
Machine learning to tame divergent density functional approximations: a new path to consensus materials design principles

Journal Article Duan, Chenru ; Chen, Shuxin ; Taylor, Michael G. ; ... - Chemical Science

Virtual high-throughput screening (VHTS) with density functional theory (DFT) and machine-learning (ML)-acceleration is essential in rapid materials discovery. By necessity, efficient DFT-based workflows are carried out with a single density functional approximation (DFA). Nevertheless, properties evaluated with different DFAs can be expected to disagree for cases with challenging electronic structure (e.g., open-shell transition-metal complexes, TMCs) for which rapid screening is most needed and accurate benchmarks are often unavailable. To quantify the effect of DFA bias, we introduce an approach to rapidly obtain property predictions from 23 representative DFAs spanning multiple families, “rungs” (e.g., semi-local to double hybrid) and basis setsmore »« less
https://doi.org/10.1039/D1SC03701C
Machine learning with knowledge constraints for process optimization of open-air perovskite solar cell manufacturing

Journal Article Liu, Zhe ; Rolston, Nicholas ; Flick, Austin C. ; ... - Joule

Perovskite photovoltaics (PV) have achieved rapid development in the past decade in terms of power conversion efficiency of small-area lab-scale devices; however, successful commercialization still requires further development of low-cost, scalable, and high-throughput manufacturing techniques. One of the critical challenges of developing a new fabrication technique is the high-dimensional parameter space for optimization, but machine learning (ML) can readily be used to accelerate perovskite PV scaling. Herein, we present an ML-guided framework of sequential learning for manufacturing process optimization. We apply our methodology to the Rapid Spray Plasma Processing (RSPP) technique for perovskite thin films in ambient conditions. With amore »« less
https://doi.org/10.1016/j.joule.2022.03.003

Full Text Available
From Organized High-Throughput Data to Phenomenological Theory using Machine Learning: The Example of Dielectric Breakdown

Journal Article Kim, Chiho ; Pilania, Ghanshyam ; Ramprasad, Ramamurthy - Chemistry of Materials

Understanding the behavior (and failure) of dielectric insulators experiencing extreme electric fields is critical to the operation of present and emerging electrical and electronic devices. Despite its importance, the development of a predictive theory of dielectric breakdown has remained a challenge, owing to the complex multiscale nature of this process. We focus on the intrinsic dielectric breakdown field of insulators—the theoretical limit of breakdown determined purely by the chemistry of the material, i.e., the elements the material is composed of, the atomic-level structure, and the bonding. Starting from a benchmark dataset (generated from laborious first principles computations) of the intrinsicmore »« less
Cited by 148
https://doi.org/10.1021/acs.chemmater.5b04109

Full Text Available

Similar Records

Title: Accelerating materials science with high-throughput computations and machine learning

Abstract

Citation Formats

Self-Consistent Equations Including Exchange and Correlation Effects journal, November 1965

Inhomogeneous Electron Gas journal, November 1964

Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis journal, February 2013

FireWorks: a dynamic workflow system designed for high-throughput applications: FireWorks: A Dynamic Workflow System Designed for High-Throughput Applications journal, May 2015

Atomate: A high-level interface to generate, execute, and analyze computational materials science workflows journal, November 2017

Phosphates as Lithium-Ion Battery Cathodes: An Evaluation Based on High-Throughput ab Initio Calculations journal, August 2011

Novel mixed polyanions lithium-ion battery cathode materials predicted by high-throughput ab initio computations journal, January 2011

Phase stability, electrochemical stability and ionic conductivity of the Li 10±1 MP 2 X 12 (M = Ge, Si, Sn, Al or P, and X = O, S or Se) family of superionic conductors journal, January 2013

Computational high-throughput screening of electrocatalytic materials for hydrogen evolution journal, October 2006

A search model for topological insulators with high-throughput robustness descriptors journal, May 2012

The Harvard Clean Energy Project: Large-Scale Computational Screening and Design of Organic Photovoltaics on the World Community Grid journal, August 2011

Commentary: The Materials Project: A materials genome approach to accelerating materials innovation journal, July 2013

Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD) journal, September 2013

AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations journal, June 2012

Mastering the game of Go without human knowledge journal, October 2017

In Silico Labeling: Predicting Fluorescent Labels in Unlabeled Images journal, April 2018

Generalized Gradient Approximation Made Simple journal, October 1996

Ror2 signaling regulates Golgi structure and transport through IFT20 for tumor invasiveness journal, January 2017

van der Waals Interactions in Layered Lithium Cobalt Oxides journal, August 2015

Elastic properties of bulk and low-dimensional materials using van der Waals density functional journal, July 2018

Assessment of van der Waals inclusive density functional theory methods for layered electroactive materials journal, January 2017

Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional journal, June 2016

Surface energies of elemental crystals journal, September 2016

High-throughput computational X-ray absorption spectroscopy journal, July 2018

Automated generation and ensemble-learned matching of X-ray absorption spectra journal, March 2018

Elastic Properties of Alkali Superionic Conductor Electrolytes from First Principles Calculations journal, November 2015

Aqueous Stability of Alkali Superionic Conductors from First-Principles Calculations journal, April 2016

Progress and prospective of solid-state lithium batteries journal, February 2013

Inorganic solid Li ion conductors: An overview journal, June 2009

A lithium superionic conductor journal, July 2011

Superionic glass-ceramic electrolytes for room-temperature rechargeable sodium batteries journal, January 2012

Design principles for solid-state lithium superionic conductors journal, August 2015

Rational Composition Optimization of the Lithium-Rich Li 3 OCl 1– x Br x Anti-Perovskite Superionic Conductors journal, May 2015

Role of Na + Interstitials and Dopants in Enhancing the Na + Conductivity of the Cubic Na 3 PS 4 Superionic Conductor journal, December 2015

Room-Temperature All-solid-state Rechargeable Sodium-ion Batteries with a Cl-doped Na3PS4 Superionic Conductor journal, September 2016

Li 3 Y(PS 4 ) 2 and Li 5 PS 4 Cl 2 : New Lithium Superionic Conductors Predicted from Silver Thiophosphates using Efficiently Tiered Ab Initio Molecular Dynamics Simulations journal, November 2016

Insights into the Performance Limits of the Li 7 P 3 S 11 Superionic Conductor: A Combined First-Principles and Experimental Study journal, March 2016

Data-Driven First-Principles Methods for the Study and Design of Alkali Superionic Conductors journal, September 2016

Experimental and Computational Evaluation of a Sodium-Rich Anti-Perovskite for Solid State Electrolytes journal, January 2016

Divalent-doped Na3Zr2Si2PO12 natrium superionic conductor: Improving the ionic conductivity via simultaneously optimizing the phase and chemistry of the primary and secondary phases journal, April 2017

Probing Solid–Solid Interfacial Reactions in All-Solid-State Sodium-Ion Batteries with First-Principles Calculations journal, December 2017

Superionic Conductivity in Lithium-Rich Anti-Perovskites journal, August 2012

Ultimate Limits to Intercalation Reactions for Lithium Batteries journal, October 2014

Can Multielectron Intercalation Reactions Be the Basis of Next Generation Batteries? journal, January 2018

Effect of Structure on the Fe[sup 3+]∕Fe[sup 2+] Redox Couple in Iron Phosphates journal, January 1997

Thermodynamics, Kinetics and Structural Evolution of ε-LiVOPO 4 over Multiple Lithium Intercalation journal, February 2016

Comparison of the polymorphs of VOPO 4 as multi-electron cathodes for rechargeable alkali-ion batteries journal, January 2017

Uniform second Li ion intercalation in solid state ϵ-LiVOPO4 journal, August 2016

Molybdenum Substituted Vanadyl Phosphate ε-VOPO 4 with Enhanced Two-Electron Transfer Reversibility and Kinetics for Lithium-Ion Batteries journal, April 2016

KVOPO 4 : A New High Capacity Multielectron Na-Ion Battery Cathode journal, May 2018

A revolution in lighting journal, April 2015

Mining Unexplored Chemistries for Phosphors for High-Color-Quality White-Light-Emitting Diodes journal, May 2018

The inorganic crystal structure data base journal, May 1983

Electronic Structure Descriptor for the Discovery of Narrow-Band Red-Emitting Phosphors journal, May 2016

Elucidating Structure–Composition–Property Relationships of the β-SiAlON:Eu 2+ Phosphor journal, November 2016

Understanding the links between composition, polyhedral distortion, and luminescence properties in green-emitting β-Si6−zAlzOzN8−z:Eu2+ phosphors journal, January 2017

Thermal properties of graphite, molybdenum and tantalum to their destruction temperatures journal, August 1960

Nanostructured high-strength molybdenum alloys with unprecedented tensile ductility journal, January 2013

Toughening of brittle materials by grain boundary engineering journal, December 2004

Computational study of metallic dopant segregation and embrittlement at molybdenum grain boundaries journal, September 2016

Bismuth-induced embrittlement of copper grain boundaries journal, August 2004

Molybdenum Silicide Based Materials and Their Properties journal, June 1999

Pesting of the high-temperature intermetallic MoSi2 journal, December 1993

Mo-Si-B Alloys for Ultrahigh-Temperature Structural Applications journal, June 2012

Improvement in the ductility of molybdenum alloys due to grain boundary segregation journal, February 2002

Effect of Zr, B and C additions on the ductility of molybdenum journal, April 2002

Ductilization of Mo–Si solid solutions manufactured by powder metallurgy journal, August 2009

Role of Zr in strengthening MoSi2 from density functional theory calculations journal, February 2018

Spectral neighbor analysis method for automated generation of quantum-accurate interatomic potentials journal, March 2015

Quantum-accurate spectral neighbor analysis potential models for Ni-Mo binary alloys and fcc metals journal, September 2018

Accurate force field for molybdenum by machine learning large materials data journal, September 2017

On representing chemical environments journal, May 2013

The equilibrium diagram of the system molybdenum-nickel journal, September 1964

Calculating phase diagrams using PANDAT and panengine journal, December 2003

Formation enthalpies by mixing GGA and GGA + U calculations journal, July 2011

Accuracy of density functional theory in predicting formation energies of ternary oxides from binary oxides and its implication on phase stability journal, April 2012

Predicting the Thermodynamic Stability of Solids Combining Density Functional Theory and Machine Learning journal, May 2017

Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965

Inhomogeneous Electron Gas
journal, November 1964

Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis
journal, February 2013

FireWorks: a dynamic workflow system designed for high-throughput applications: FireWorks: A Dynamic Workflow System Designed for High-Throughput Applications
journal, May 2015

Atomate: A high-level interface to generate, execute, and analyze computational materials science workflows
journal, November 2017

Phosphates as Lithium-Ion Battery Cathodes: An Evaluation Based on High-Throughput ab Initio Calculations
journal, August 2011

Novel mixed polyanions lithium-ion battery cathode materials predicted by high-throughput ab initio computations
journal, January 2011

Phase stability, electrochemical stability and ionic conductivity of the Li _10±1 MP ₂ X ₁₂ (M = Ge, Si, Sn, Al or P, and X = O, S or Se) family of superionic conductors
journal, January 2013

Computational high-throughput screening of electrocatalytic materials for hydrogen evolution
journal, October 2006

A search model for topological insulators with high-throughput robustness descriptors
journal, May 2012

The Harvard Clean Energy Project: Large-Scale Computational Screening and Design of Organic Photovoltaics on the World Community Grid
journal, August 2011

Commentary: The Materials Project: A materials genome approach to accelerating materials innovation
journal, July 2013

Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD)
journal, September 2013

AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations
journal, June 2012

Mastering the game of Go without human knowledge
journal, October 2017

In Silico Labeling: Predicting Fluorescent Labels in Unlabeled Images
journal, April 2018

Generalized Gradient Approximation Made Simple
journal, October 1996

Ror2 signaling regulates Golgi structure and transport through IFT20 for tumor invasiveness
journal, January 2017

van der Waals Interactions in Layered Lithium Cobalt Oxides
journal, August 2015

Elastic properties of bulk and low-dimensional materials using van der Waals density functional
journal, July 2018

Assessment of van der Waals inclusive density functional theory methods for layered electroactive materials
journal, January 2017

Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional
journal, June 2016

Surface energies of elemental crystals
journal, September 2016

High-throughput computational X-ray absorption spectroscopy
journal, July 2018

Automated generation and ensemble-learned matching of X-ray absorption spectra
journal, March 2018

Elastic Properties of Alkali Superionic Conductor Electrolytes from First Principles Calculations
journal, November 2015

Aqueous Stability of Alkali Superionic Conductors from First-Principles Calculations
journal, April 2016

Progress and prospective of solid-state lithium batteries
journal, February 2013

Inorganic solid Li ion conductors: An overview
journal, June 2009

A lithium superionic conductor
journal, July 2011

Superionic glass-ceramic electrolytes for room-temperature rechargeable sodium batteries
journal, January 2012

Design principles for solid-state lithium superionic conductors
journal, August 2015

Rational Composition Optimization of the Lithium-Rich Li ₃ OCl _{1– x} Br _x Anti-Perovskite Superionic Conductors
journal, May 2015

Role of Na ⁺ Interstitials and Dopants in Enhancing the Na ⁺ Conductivity of the Cubic Na ₃ PS ₄ Superionic Conductor
journal, December 2015

Room-Temperature All-solid-state Rechargeable Sodium-ion Batteries with a Cl-doped Na3PS4 Superionic Conductor
journal, September 2016

Li ₃ Y(PS ₄ ) ₂ and Li ₅ PS ₄ Cl ₂ : New Lithium Superionic Conductors Predicted from Silver Thiophosphates using Efficiently Tiered Ab Initio Molecular Dynamics Simulations
journal, November 2016

Insights into the Performance Limits of the Li ₇ P ₃ S ₁₁ Superionic Conductor: A Combined First-Principles and Experimental Study
journal, March 2016

Data-Driven First-Principles Methods for the Study and Design of Alkali Superionic Conductors
journal, September 2016

Experimental and Computational Evaluation of a Sodium-Rich Anti-Perovskite for Solid State Electrolytes
journal, January 2016

Divalent-doped Na3Zr2Si2PO12 natrium superionic conductor: Improving the ionic conductivity via simultaneously optimizing the phase and chemistry of the primary and secondary phases
journal, April 2017

Probing Solid–Solid Interfacial Reactions in All-Solid-State Sodium-Ion Batteries with First-Principles Calculations
journal, December 2017

Superionic Conductivity in Lithium-Rich Anti-Perovskites
journal, August 2012

Ultimate Limits to Intercalation Reactions for Lithium Batteries
journal, October 2014

Can Multielectron Intercalation Reactions Be the Basis of Next Generation Batteries?
journal, January 2018

Effect of Structure on the Fe[sup 3+]∕Fe[sup 2+] Redox Couple in Iron Phosphates
journal, January 1997

Thermodynamics, Kinetics and Structural Evolution of ε-LiVOPO ₄ over Multiple Lithium Intercalation
journal, February 2016

Comparison of the polymorphs of VOPO ₄ as multi-electron cathodes for rechargeable alkali-ion batteries
journal, January 2017

Uniform second Li ion intercalation in solid state ϵ-LiVOPO4
journal, August 2016

Molybdenum Substituted Vanadyl Phosphate ε-VOPO ₄ with Enhanced Two-Electron Transfer Reversibility and Kinetics for Lithium-Ion Batteries
journal, April 2016

KVOPO ₄ : A New High Capacity Multielectron Na-Ion Battery Cathode
journal, May 2018

A revolution in lighting
journal, April 2015

Mining Unexplored Chemistries for Phosphors for High-Color-Quality White-Light-Emitting Diodes
journal, May 2018

The inorganic crystal structure data base
journal, May 1983

Electronic Structure Descriptor for the Discovery of Narrow-Band Red-Emitting Phosphors
journal, May 2016

Elucidating Structure–Composition–Property Relationships of the β-SiAlON:Eu ²⁺ Phosphor
journal, November 2016

Understanding the links between composition, polyhedral distortion, and luminescence properties in green-emitting β-Si_6−zAl_zO_zN_8−z:Eu²⁺ phosphors
journal, January 2017

Thermal properties of graphite, molybdenum and tantalum to their destruction temperatures
journal, August 1960

Nanostructured high-strength molybdenum alloys with unprecedented tensile ductility
journal, January 2013

Toughening of brittle materials by grain boundary engineering
journal, December 2004

Computational study of metallic dopant segregation and embrittlement at molybdenum grain boundaries
journal, September 2016

Bismuth-induced embrittlement of copper grain boundaries
journal, August 2004

Molybdenum Silicide Based Materials and Their Properties
journal, June 1999

Pesting of the high-temperature intermetallic MoSi2
journal, December 1993

Mo-Si-B Alloys for Ultrahigh-Temperature Structural Applications
journal, June 2012

Improvement in the ductility of molybdenum alloys due to grain boundary segregation
journal, February 2002

Effect of Zr, B and C additions on the ductility of molybdenum
journal, April 2002

Ductilization of Mo–Si solid solutions manufactured by powder metallurgy
journal, August 2009

Role of Zr in strengthening MoSi2 from density functional theory calculations
journal, February 2018

Spectral neighbor analysis method for automated generation of quantum-accurate interatomic potentials
journal, March 2015

Quantum-accurate spectral neighbor analysis potential models for Ni-Mo binary alloys and fcc metals
journal, September 2018

Accurate force field for molybdenum by machine learning large materials data
journal, September 2017

On representing chemical environments
journal, May 2013

The equilibrium diagram of the system molybdenum-nickel
journal, September 1964

Calculating phase diagrams using PANDAT and panengine
journal, December 2003

Formation enthalpies by mixing GGA and GGA $+$ $U$ calculations
journal, July 2011

Accuracy of density functional theory in predicting formation energies of ternary oxides from binary oxides and its implication on phase stability
journal, April 2012

Predicting the Thermodynamic Stability of Solids Combining Density Functional Theory and Machine Learning
journal, May 2017

Combinatorial screening for new materials in unconstrained composition space with machine learning
journal, March 2014

Machine Learning Energies of 2 Million Elpasolite $(A B C_{2} D_{6})$ Crystals
journal, September 2016

Universal fragment descriptors for predicting properties of inorganic crystals
journal, June 2017