27 citations · 52 across the 10 of their papers we have counts for
5 papers · 1 filter
Atomic Permutationally Invariant Polynomials for Fitting Molecular Force Fields
Alice Allen, Gábor Csányi, Geneviève Dusson +1
We introduce and explore an approach for constructing force fields for small molecules, which combines intuitive low body order empirical force field terms with the concepts of dat…
A Posteriori Error Estimates for Adaptive QM/MM Coupling Methods
Yangshuai Wang, Huajie Chen, Mingjie Liao +3
Hybrid quantum/molecular mechanics models (QM/MM methods) are widely used in material and molecular simulations when MM models do not provide sufficient accuracy but pure QM models…
Sensitivity and Dimensionality of Atomic Environment Representations used for Machine Learning Interatomic Potentials
Berk Onat, Christoph Ortner, James R. Kermode
Faithfully representing chemical environments is essential for describing materials and molecules with machine learning approaches. Here, we present a systematic classification of…
Point Defects in Tight Binding Models for Insulators
Christoph Ortner, Jack Thomas
We consider atomistic geometry relaxation in the context of linear tight binding models for point defects. A limiting model as Fermi-temperature is sent to zero is formulated, and…
On the Completeness of Atomic Structure Representations
Sergey N. Pozdnyakov, Michael J. Willatt, Albert P. Bartók +3
Many-body descriptors are widely used to represent atomic environments in the construction of machine learned interatomic potentials and more broadly for fitting, classification an…