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Performant implementation of the atomic cluster expansion (PACE) and application to copper and silicon

Journal Article · · npj Computational Materials
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  1. Ruhr Univ., Bochum (Germany)
  2. Univ. of Cambridge (United Kingdom)
  3. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
  4. Univ. of British Columbia, Vancouver, BC (Canada)
+ Show Author Affiliations

The atomic cluster expansion is a general polynomial expansion of the atomic energy in multi-atom basis functions. Here we implement the atomic cluster expansion in the performant C++ code that is suitable for use in large-scale atomistic simulations. We briefly review the atomic cluster expansion and give detailed expressions for energies and forces as well as efficient algorithms for their evaluation. We demonstrate that the atomic cluster expansion as implemented in shifts a previously established Pareto front for machine learning interatomic potentials toward faster and more accurate calculations. Moreover, general purpose parameterizations are presented for copper and silicon and evaluated in detail. We show that the Cu and Si potentials significantly improve on the best available potentials for highly accurate large-scale atomistic simulations.

Research Organization:
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Sponsoring Organization:
USDOE Office of Science (SC); USDOE National Nuclear Security Administration (NNSA); German Research Foundation (DFG)
Grant/Contract Number:
NA0003525; 405621217
OSTI ID:
1830519
Report Number(s):
SAND-2021-13417J; 701209
Journal Information:
npj Computational Materials, Vol. 7, Issue 1; ISSN 2057-3960
Publisher:
Nature Publishing GroupCopyright Statement
Country of Publication:
United States
Language:
English

References (55)

Generalized Gradient Approximation Made Simple journal October 1996
Performant implementation of the atomic cluster expansion (PACE): Application tocopper and silicon dataset January 2021
Atomic cluster expansion for accurate and transferable interatomic potentials journal January 2019
Molecular dynamics for near melting temperatures simulations of metals using modified embedded-atom method journal January 2018
Ideal strength of bcc molybdenum and niobium journal September 2002
First-principles nickel database: Energetics of impurities and defects journal April 2015
Erratum: Computer simulation of local order in condensed phases of silicon [Phys. Rev. B 31, 5262 (1985)] journal January 1986
Ab initio random structure searching journal January 2011
On representing chemical environments journal May 2013
Dynamical stability of two-dimensional metals in the periodic table journal October 2020
Fast Parallel Algorithms for Short-Range Molecular Dynamics journal March 1995
Empirical interatomic potential for silicon with improved elastic properties journal November 1988
Spectral neighbor analysis method for automated generation of quantum-accurate interatomic potentials journal March 2015
A simple empirical N -body potential for transition metals journal July 1984
Structural stability and lattice defects in copper: Ab initio , tight-binding, and embedded-atom calculations journal May 2001
Moment Tensor Potentials: A Class of Systematically Improvable Interatomic Potentials journal January 2016
Interatomic potential for silicon defects and disordered phases journal August 1998
pyiron: An integrated development environment for computational materials science journal June 2019
Computer simulation of local order in condensed phases of silicon journal April 1985
Two-Point Step Size Gradient Methods journal January 1988
Recursive evaluation and iterative contraction of N -body equivariant features journal September 2020
New empirical approach for the structure and energy of covalent systems journal April 1988
Modified embedded-atom potentials for cubic materials and impurities journal August 1992
University of British Columbia, Vancouver, BC audiovisual January 2013
Optimized interatomic potential for study of structure and phase transitions in Si-Au and Si-Al systems journal November 2020
Precise determination of lattice parameter and thermal expansion coefficient of silicon between 300 and 1500 K journal July 1984
Grain boundary properties of elemental metals journal March 2020
Atom-centered symmetry functions for constructing high-dimensional neural network potentials journal February 2011
Analytic Environment-Dependent Tight-Binding Bond Integrals: Application to MoSi 2 journal November 2000
Elastic constants of polycrystalline copper at low temperatures. Relationship to single-crystal elastic constants journal August 1981
High Resolution Radial Distribution Function of Pure Amorphous Silicon journal April 1999
Regularised atomic body-ordered permutation-invariant polynomials for the construction of interatomic potentials journal February 2020
Bounded Analytic Bond-Order Potentials for σ and π Bonds journal May 2000
Valence-dependent analytic bond-order potential for magnetic transition metals journal December 2011
Interatomic potential for the Al-Cu system journal February 2011
Embedded-atom method: Derivation and application to impurities, surfaces, and other defects in metals journal June 1984
Vacancy concentrations in metals journal February 1978
Generalized Neural-Network Representation of High-Dimensional Potential-Energy Surfaces journal April 2007
Unbiased structural search of small copper clusters within DFT journal November 2015
Construction of tight-binding-like potentials on the basis of density-functional theory: Application to carbon journal May 1995
Ab initio molecular simulations with numeric atom-centered orbitals journal November 2009
Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons journal April 2010
The potential of atomistic simulations and the knowledgebase of interatomic models journal July 2011
High-Pressure Phases of Silane journal July 2006
Calorific properties of liquid copper journal May 2000
Atomic cluster expansion of scalar, vectorial, and tensorial properties including magnetism and charge transfer journal July 2020
First principles methods using CASTEP journal January 2005
Analytic bond-order potential for predicting structural trends across the s p -valent elements journal October 2005
Quantum-accurate spectral neighbor analysis potential models for Ni-Mo binary alloys and fcc metals journal September 2018
Efficient integration for all-electron electronic structure calculation using numeric basis functions journal December 2009
Efficient approach to compute melting properties fully from ab initio with application to Cu journal December 2017
Multiparadigm Modeling of Dynamical Crack Propagation in Silicon Using a Reactive Force Field journal March 2006
A Fourfold Coordinated Point Defect in Silicon journal May 2002
Performance and Cost Assessment of Machine Learning Interatomic Potentials journal October 2019
Energy landscape of silicon tetra-interstitials using an optimized classical potential journal June 2011

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