The Materials Application Programming Interface (API): A simple, flexible and efficient API for materials data based on REpresentational State Transfer (REST) principles
Abstract
Here in this paper, we describe the Materials Application Programming Interface (API), a simple, flexible and efficient interface to programmatically query and interact with the Materials Project database based on the REpresentational State Transfer (REST) pattern for the web. Since its creation in Aug 2012, the Materials API has been the Materials Project's de facto platform for data access, supporting not only the Materials Project's many collaborative efforts but also enabling new applications and analyses. We will highlight some of these analyses enabled by the Materials API, particularly those requiring consolidation of data on a large number of materials, such as data mining of structural and property trends, and generation of phase diagrams. We will conclude with a discussion of the role of the API in building a community that is developing novel applications and analyses based on Materials Project data.
- Authors:
-
- Univ. of California, San Diego, CA (United States). Dept. of NanoEngineering
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
- Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States). Dept. of Materials Science and Engineering
- Publication Date:
- Research Org.:
- Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1512162
- Alternate Identifier(s):
- OSTI ID: 1250304
- Grant/Contract Number:
- AC02-05CH11231; EDCBEE
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Computational Materials Science
- Additional Journal Information:
- Journal Volume: 97; Journal Issue: C; Journal ID: ISSN 0927-0256
- Publisher:
- Elsevier
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 97 MATHEMATICS AND COMPUTING
Citation Formats
Ong, Shyue Ping, Cholia, Shreyas, Jain, Anubhav, Brafman, Miriam, Gunter, Dan, Ceder, Gerbrand, and Persson, Kristin A. The Materials Application Programming Interface (API): A simple, flexible and efficient API for materials data based on REpresentational State Transfer (REST) principles. United States: N. p., 2014.
Web. doi:10.1016/j.commatsci.2014.10.037.
Ong, Shyue Ping, Cholia, Shreyas, Jain, Anubhav, Brafman, Miriam, Gunter, Dan, Ceder, Gerbrand, & Persson, Kristin A. The Materials Application Programming Interface (API): A simple, flexible and efficient API for materials data based on REpresentational State Transfer (REST) principles. United States. https://doi.org/10.1016/j.commatsci.2014.10.037
Ong, Shyue Ping, Cholia, Shreyas, Jain, Anubhav, Brafman, Miriam, Gunter, Dan, Ceder, Gerbrand, and Persson, Kristin A. Sun .
"The Materials Application Programming Interface (API): A simple, flexible and efficient API for materials data based on REpresentational State Transfer (REST) principles". United States. https://doi.org/10.1016/j.commatsci.2014.10.037. https://www.osti.gov/servlets/purl/1512162.
@article{osti_1512162,
title = {The Materials Application Programming Interface (API): A simple, flexible and efficient API for materials data based on REpresentational State Transfer (REST) principles},
author = {Ong, Shyue Ping and Cholia, Shreyas and Jain, Anubhav and Brafman, Miriam and Gunter, Dan and Ceder, Gerbrand and Persson, Kristin A.},
abstractNote = {Here in this paper, we describe the Materials Application Programming Interface (API), a simple, flexible and efficient interface to programmatically query and interact with the Materials Project database based on the REpresentational State Transfer (REST) pattern for the web. Since its creation in Aug 2012, the Materials API has been the Materials Project's de facto platform for data access, supporting not only the Materials Project's many collaborative efforts but also enabling new applications and analyses. We will highlight some of these analyses enabled by the Materials API, particularly those requiring consolidation of data on a large number of materials, such as data mining of structural and property trends, and generation of phase diagrams. We will conclude with a discussion of the role of the API in building a community that is developing novel applications and analyses based on Materials Project data.},
doi = {10.1016/j.commatsci.2014.10.037},
journal = {Computational Materials Science},
number = C,
volume = 97,
place = {United States},
year = {Sun Nov 09 00:00:00 EST 2014},
month = {Sun Nov 09 00:00:00 EST 2014}
}
Web of Science
Figures / Tables:
Works referenced in this record:
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996
- Kresse, G.; Furthmüller, J.
- Physical Review B, Vol. 54, Issue 16, p. 11169-11186
ABINIT: First-principles approach to material and nanosystem properties
journal, December 2009
- Gonze, X.; Amadon, B.; Anglade, P. -M.
- Computer Physics Communications, Vol. 180, Issue 12
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
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
Voltage, stability and diffusion barrier differences between sodium-ion and lithium-ion intercalation materials
journal, January 2011
- Ong, Shyue Ping; Chevrier, Vincent L.; Hautier, Geoffroy
- Energy & Environmental Science, Vol. 4, Issue 9
First Principles Study of the Li10GeP2S12 Lithium Super Ionic Conductor Material
journal, December 2011
- Mo, Yifei; Ong, Shyue Ping; Ceder, Gerbrand
- Chemistry of Materials, Vol. 24, Issue 1, p. 15-17
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
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
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
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
AFLOW: An automatic framework for high-throughput materials discovery
journal, June 2012
- Curtarolo, Stefano; Setyawan, Wahyu; Hart, Gus L. W.
- Computational Materials Science, Vol. 58
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
Thermal stabilities of delithiated olivine MPO4 (M=Fe, Mn) cathodes investigated using first principles calculations
journal, March 2010
- Ong, Shyue Ping; Jain, Anubhav; Hautier, Geoffroy
- Electrochemistry Communications, Vol. 12, Issue 3
Li−Fe−P−O 2 Phase Diagram from First Principles Calculations
journal, February 2008
- Ong, Shyue Ping; Wang, Lei; Kang, Byoungwoo
- Chemistry of Materials, Vol. 20, Issue 5
Prediction of solid-aqueous equilibria: Scheme to combine first-principles calculations of solids with experimental aqueous states
journal, June 2012
- Persson, Kristin A.; Waldwick, Bryn; Lazic, Predrag
- Physical Review B, Vol. 85, Issue 23
Finding Nature’s Missing Ternary Oxide Compounds Using Machine Learning and Density Functional Theory
journal, June 2010
- Hautier, Geoffroy; Fischer, Christopher C.; Jain, Anubhav
- Chemistry of Materials, Vol. 22, Issue 12
Principled design of the modern Web architecture
journal, May 2002
- Fielding, Roy T.; Taylor, Richard N.
- ACM Transactions on Internet Technology, Vol. 2, Issue 2
The RCSB Protein Data Bank: redesigned web site and web services
journal, October 2010
- Rose, P. W.; Beran, B.; Bi, C.
- Nucleic Acids Research, Vol. 39, Issue Database
A RESTful API for exchanging materials data in the AFLOWLIB.org consortium
journal, October 2014
- Taylor, Richard H.; Rose, Frisco; Toher, Cormac
- Computational Materials Science, Vol. 93
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
Python for Scientific Computing
journal, January 2007
- Oliphant, Travis E.
- Computing in Science & Engineering, Vol. 9, Issue 3
The perils of Cc : comparing the frequencies of falsely assigned space groups with their general population
journal, August 1992
- Baur, W. H.; Kassner, D.
- Acta Crystallographica Section B Structural Science, Vol. 48, Issue 4
Hybrid functionals based on a screened Coulomb potential
journal, May 2003
- Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias
- The Journal of Chemical Physics, Vol. 118, Issue 18
Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)]
journal, June 2006
- Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias
- The Journal of Chemical Physics, Vol. 124, Issue 21
The GW method
journal, March 1998
- Aryasetiawan, F.; Gunnarsson, O.
- Reports on Progress in Physics, Vol. 61, Issue 3
Computational screening of perovskite metal oxides for optimal solar light capture
journal, January 2012
- Castelli, Ivano E.; Olsen, Thomas; Datta, Soumendu
- Energy Environ. Sci., Vol. 5, Issue 2
The Stuff of Dreams
journal, November 2013
- Ceder, Gerbrand; Persson, Kristin
- Scientific American, Vol. 309, Issue 6
Works referencing / citing this record:
Robust and synthesizable photocatalysts for CO2 reduction: a data-driven materials discovery
journal, January 2019
- Singh, Arunima K.; Montoya, Joseph H.; Gregoire, John M.
- Nature Communications, Vol. 10, Issue 1
Machine learning reveals orbital interaction in materials
journal, January 2017
- Lam Pham, Tien; Kino, Hiori; Terakura, Kiyoyuki
- Science and Technology of Advanced Materials, Vol. 18, Issue 1
Simulation and design of energy materials accelerated by machine learning
journal, June 2019
- Wang, Hongshuai; Ji, Yujin; Li, Youyong
- Wiley Interdisciplinary Reviews: Computational Molecular Science
User applications driven by the community contribution framework MPContribs in the Materials Project: MPCONTRIBS-DRIVEN USER APPLICATIONS
journal, October 2015
- Huck, P.; Gunter, D.; Cholia, S.
- Concurrency and Computation: Practice and Experience, Vol. 28, Issue 7
High-throughput Identification and Characterization of Two-dimensional Materials using Density functional theory
journal, July 2017
- Choudhary, Kamal; Kalish, Irina; Beams, Ryan
- Scientific Reports, Vol. 7, Issue 1
Creation of an XAS and EELS Spectroscopy Resource within the Materials Project using FEFF9
journal, July 2017
- Dozier, Alan; Persson, Kristin; Ping Ong, Shyue
- Microscopy and Microanalysis, Vol. 23, Issue S1
Method to quantify the delocalization of electronic states in amorphous semiconductors and its application to assessing charge carrier mobility of -type amorphous oxide semiconductors
journal, January 2018
- de Jamblinne de Meux, A.; Pourtois, G.; Genoe, J.
- Physical Review B, Vol. 97, Issue 4
Bulk Nanostructured Materials Design for Fracture‐Resistant Lithium Metal Anodes
journal, February 2019
- Liu, Shan; Deng, Lijun; Guo, Wenqing
- Advanced Materials, Vol. 31, Issue 15
Exploring new approaches towards the formability of mixed-ion perovskites by DFT and machine learning
journal, January 2019
- Park, Heesoo; Mall, Raghvendra; Alharbi, Fahhad H.
- Physical Chemistry Chemical Physics, Vol. 21, Issue 3
Property prediction of crystalline solids from composition and crystal structure
journal, April 2016
- Calfa, Bruno A.; Kitchin, John R.
- AIChE Journal, Vol. 62, Issue 8
Computational Screening of 2D Materials and Rational Design of Heterojunctions for Water Splitting Photocatalysts
journal, April 2018
- Zhang, Xu; Zhang, Zihe; Wu, Dihua
- Small Methods, Vol. 2, Issue 5
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
High-throughput computation and evaluation of raman spectra
journal, July 2019
- Liang, Qiaohao; Dwaraknath, Shyam; Persson, Kristin A.
- Scientific Data, Vol. 6, Issue 1
Text mining assisted review of the literature on Li-O 2 batteries
journal, September 2019
- Torayev, Amangeldi; Magusin, Pieter C. M. M.; Grey, Clare P.
- Journal of Physics: Materials, Vol. 2, Issue 4
Research on Internet of Things security architecture based on fog computing
journal, November 2019
- Mai, Trung Dong
- International Journal of Distributed Sensor Networks, Vol. 15, Issue 11
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
An effective method to screen sodium-based layered materials for sodium ion batteries
journal, March 2018
- Zhang, Xu; Zhang, Zihe; Yao, Sai
- npj Computational Materials, Vol. 4, Issue 1
An automatically curated first-principles database of ferroelectrics
journal, March 2020
- Smidt, Tess E.; Mack, Stephanie A.; Reyes-Lillo, Sebastian E.
- Scientific Data, Vol. 7, Issue 1
Advanced sulfide solid electrolyte by core-shell structural design
journal, October 2018
- Wu, Fan; Fitzhugh, William; Ye, Luhan
- Nature Communications, Vol. 9, Issue 1
An ab initio electronic transport database for inorganic materials
journal, July 2017
- Ricci, Francesco; Chen, Wei; Aydemir, Umut
- Scientific Data, Vol. 4, Issue 1
Learning structure-property relationship in crystalline materials: A study of lanthanide–transition metal alloys
journal, May 2018
- Pham, Tien-Lam; Nguyen, Nguyen-Duong; Nguyen, Van-Doan
- The Journal of Chemical Physics, Vol. 148, Issue 20
DiTeX: Disease-related topic extraction system through internet-based sources
journal, August 2018
- Yoon, Jungwon; Kim, Jong Wook; Jang, Beakcheol
- PLOS ONE, Vol. 13, Issue 8
High-throughput screening of inorganic compounds for the discovery of novel dielectric and optical materials
journal, January 2017
- Petousis, Ioannis; Mrdjenovich, David; Ballouz, Eric
- Scientific Data, Vol. 4, Issue 1
A novel class of oxynitrides stabilized by nitrogen dimer formation
journal, September 2018
- Kim, Sangtae; Gwon, Hyo Jin; Paek, Sung Wook
- Scientific Reports, Vol. 8, Issue 1
Exfoliation, point defects and hydrogen storage properties of monolayer TiS 3 : an ab initio study
journal, January 2018
- Arsentev, M. Yu.; Petrov, A. V.; Missyul, A. B.
- RSC Advances, Vol. 8, Issue 46
Materials science with large-scale data and informatics: Unlocking new opportunities
journal, May 2016
- Hill, Joanne; Mulholland, Gregory; Persson, Kristin
- MRS Bulletin, Vol. 41, Issue 5
Atomically Thin 2D Transition Metal Oxides: Structural Reconstruction, Interaction with Substrates, and Potential Applications
journal, October 2018
- Yang, Tong; Song, Ting Ting; Callsen, Martin
- Advanced Materials Interfaces, Vol. 6, Issue 1
A database to enable discovery and design of piezoelectric materials
journal, September 2015
- de Jong, Maarten; Chen, Wei; Geerlings, Henry
- Scientific Data, Vol. 2, Issue 1
High-throughput density-functional perturbation theory phonons for inorganic materials
journal, May 2018
- Petretto, Guido; Dwaraknath, Shyam; P. C. Miranda, Henrique
- Scientific Data, Vol. 5, Issue 1
A High‐Throughput Search for Functionally Stable Interfaces in Sulfide Solid‐State Lithium Ion Conductors
journal, April 2019
- Fitzhugh, William; Wu, Fan; Ye, Luhan
- Advanced Energy Materials, Vol. 9, Issue 21
Research Update: The materials genome initiative: Data sharing and the impact of collaborative ab initio databases
journal, March 2016
- Jain, Anubhav; Persson, Kristin A.; Ceder, Gerbrand
- APL Materials, Vol. 4, Issue 5
Systematic exploration of the mechanical properties of 13 621 inorganic compounds
journal, January 2019
- Chibani, Siwar; Coudert, François-Xavier
- Chemical Science, Vol. 10, Issue 37
Point Defects and -Type Doping in ScN from First Principles
journal, March 2018
- Kumagai, Yu; Tsunoda, Naoki; Oba, Fumiyasu
- Physical Review Applied, Vol. 9, Issue 3
The thermodynamic scale of inorganic crystalline metastability
journal, November 2016
- Sun, Wenhao; Dacek, Stephen T.; Ong, Shyue Ping
- Science Advances, Vol. 2, Issue 11
A map of the inorganic ternary metal nitrides
journal, June 2019
- Sun, Wenhao; Bartel, Christopher J.; Arca, Elisabetta
- Nature Materials, Vol. 18, Issue 7
Effects of composition, crystal structure, and surface orientation on band alignment of divalent metal oxides: A first-principles study
journal, December 2018
- Hinuma, Yoyo; Kumagai, Yu; Tanaka, Isao
- Physical Review Materials, Vol. 2, Issue 12
High-throughput computational X-ray absorption spectroscopy
journal, July 2018
- Mathew, Kiran; Zheng, Chen; Winston, Donald
- Scientific Data, Vol. 5, Issue 1
A Critical Review of Machine Learning of Energy Materials
journal, January 2020
- Chen, Chi; Zuo, Yunxing; Ye, Weike
- Advanced Energy Materials, Vol. 10, Issue 8
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
Surface energies of elemental crystals
journal, September 2016
- Tran, Richard; Xu, Zihan; Radhakrishnan, Balachandran
- Scientific Data, Vol. 3, Issue 1
Critical Review—Experimental Diagnostics and Material Characterization Techniques Used on Redox Flow Batteries
journal, January 2018
- Gandomi, Y. Ashraf; Aaron, D. S.; Houser, J. R.
- Journal of The Electrochemical Society, Vol. 165, Issue 5
New opportunities for materials informatics: Resources and data mining techniques for uncovering hidden relationships
journal, April 2016
- Jain, Anubhav; Hautier, Geoffroy; Ong, Shyue Ping
- Journal of Materials Research, Vol. 31, Issue 8
Large scale in silico screening of materials for carbon capture through chemical looping
journalarticle, January 2017
- Lau, C.; Dunstan, M.; Hu, W.
- Royal Society of Chemistry
Automated Generation and Ensemble-Learned Matching of X-ray Absorption Spectra
preprint, January 2017
- Zheng, Chen; Mathew, Kiran; Chen, Chi
- arXiv
A Map of the Inorganic Ternary Metal Nitrides
text, January 2018
- Sun, Wenhao; Bartel, Christopher; Arca, Elisabetta
- arXiv
Learning hidden chemistry with deep neural networks
journal, December 2021
- Nguyen, Tien-Cuong; Nguyen, Van-Quyen; Ngo, Van-Linh
- Computational Materials Science, Vol. 200
Unraveling the Water Degradation Mechanism of CH 3 NH 3 PbI 3
journal, July 2019
- Zheng, Chao; Rubel, Oleg
- The Journal of Physical Chemistry C, Vol. 123, Issue 32
Computational Screening of Layered Materials for Multivalent Ion Batteries
journal, April 2019
- Zhang, Zihe; Zhang, Xu; Zhao, Xudong
- ACS Omega, Vol. 4, Issue 4
High-throughput computation and evaluation of raman spectra
journal, July 2019
- Liang, Qiaohao; Dwaraknath, Shyam; Persson, Kristin A.
- Scientific Data, Vol. 6, Issue 1
An automatically curated first-principles database of ferroelectrics
journal, March 2020
- Smidt, Tess E.; Mack, Stephanie A.; Reyes-Lillo, Sebastian E.
- Scientific Data, Vol. 7, Issue 1
High-throughput Identification and Characterization of Two-dimensional Materials using Density functional theory
journal, July 2017
- Choudhary, Kamal; Kalish, Irina; Beams, Ryan
- Scientific Reports, Vol. 7, Issue 1
Systematic exploration of the mechanical properties of 13 621 inorganic compounds
journal, January 2019
- Chibani, Siwar; Coudert, François-Xavier
- Chemical Science, Vol. 10, Issue 37
Frontiers in atomistic simulations of high entropy alloys
journal, October 2020
- Ferrari, Alberto; Dutta, Biswanath; Gubaev, Konstantin
- Journal of Applied Physics, Vol. 128, Issue 15
Machine learning reveals orbital interaction in materials
journal, January 2017
- Lam Pham, Tien; Kino, Hiori; Terakura, Kiyoyuki
- Science and Technology of Advanced Materials, Vol. 18, Issue 1
User Applications Driven by the Community Contribution Framework MPContribs in the Materials Project
text, January 2015
- Huck, Patrick; Gunter, Dan; Cholia, Shreyas
- arXiv
How the Chemical Composition Alone Can Predict Vibrational Free Energies and Entropies of Solids
preprint, January 2017
- Legrain, Fleur; Carrete, Jesús; van Roekeghem, Ambroise
- arXiv
Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals
text, January 2018
- Chen, Chi; Ye, Weike; Zuo, Yunxing
- arXiv
An automated approach for developing neural network interatomic potentials with FLAME
preprint, January 2021
- Mirhosseini, Hossein; Tahmasbi, Hossein; Kuchana, Sai Ram
- arXiv
Figures / Tables found in this record: