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

Performance and Cost Assessment of Machine Learning Interatomic Potentials

(2020) Yunxing Zuo et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Recursive evaluation and iterative contraction of N-body equivariant features

(2020) Jigyasa Nigam et al.   JOURNAL OF CHEMICAL PHYSICS

pyiron: An integrated development environment for computational materials science

(2019) Jan Janssen et al.   COMPUTATIONAL MATERIALS SCIENCE

Grain boundary properties of elemental metals

(2019) Hui Zheng et al.   ACTA MATERIALIA

Molecular dynamics for near melting temperatures simulations of metals using modified embedded-atom method

(2018) S. Alireza Etesami et al.   JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS

Moment Tensor Potentials: A Class of Systematically Improvable Interatomic Potentials

(2016) Alexander V. Shapeev   MULTISCALE MODELING & SIMULATION

Unbiased structural search of small copper clusters within DFT

(2015) Beatriz H. Cogollo-Olivo et al.   CHEMICAL PHYSICS

First-principles nickel database: Energetics of impurities and defects

(2015) Damien Connétable et al.   COMPUTATIONAL MATERIALS SCIENCE

Spectral neighbor analysis method for automated generation of quantum-accurate interatomic potentials

(2015) A.P. Thompson et al.   JOURNAL OF COMPUTATIONAL PHYSICS

On representing chemical environments

(2013) Albert P. Bartók et al.   PHYSICAL REVIEW B

The potential of atomistic simulations and the knowledgebase of interatomic models

(2011) E. B. Tadmor et al.   JOM

Atom-centered symmetry functions for constructing high-dimensional neural network potentials

(2011) Jörg Behler   JOURNAL OF CHEMICAL PHYSICS

Ab initiorandom structure searching

(2011) Chris J Pickard et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Valence-dependent analytic bond-order potential for magnetic transition metals

(2011) Ralf Drautz et al.   PHYSICAL REVIEW B

Interatomic potential for the Al-Cu system

(2011) F. Apostol et al.   PHYSICAL REVIEW B

Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons

(2010) Albert P. Bartók et al.   PHYSICAL REVIEW LETTERS

Ab initio molecular simulations with numeric atom-centered orbitals

(2009) Volker Blum et al.   COMPUTER PHYSICS COMMUNICATIONS

Efficient integration for all-electron electronic structure calculation using numeric basis functions

(2009) V. Havu et al.   JOURNAL OF COMPUTATIONAL PHYSICS