2.7k citations · 3.4k across the 7 of their papers we have counts for
7 papers
Machine learning force fields based on local parametrization of dispersion interactions: Application to the phase diagram of C
Heikki Muhli, Xi Chen, Albert P. Bartók +4
We present a comprehensive methodology to enable addition of van der Waals (vdW) corrections to machine learning (ML) atomistic force fields. Using a Gaussian approximation potenti…
Physics-inspired structural representations for molecules and materials
Felix Musil, Andrea Grisafi, Albert P. Bartók +3
The first step in the construction of a regression model or a data-driven analysis, aiming to predict or elucidate the relationship between the atomic scale structure of matter and…
Ultrasoft pseudopotentials with kinetic energy density support: implementing the modified Becke-Johnson potential
Albert P. Bartók, Jonathan R. Yates
We extend the Vanderbilt ultrasoft pseudopotential scheme by adding kinetic energy density terms, in order to use meta-GGA exchange potentials, such as the Becke-Johnson or Tran-Bl…
Determining pressure-temperature phase diagrams of materials
Robert J. N. Baldock, Lívia B. Pártay, Albert P. Bartók +2
We extend the nested sampling algorithm to simulate materials under periodic boundary and constant pressure conditions, and show how it can be used to determine the complete equili…
Accuracy and transferability of GAP models for tungsten
Wojciech J. Szlachta, Albert P. Bartók, Gábor Csányi
We introduce interatomic potentials for tungsten in the bcc crystal phase and its defects within the Gaussian Approximation Potential (GAP) framework, fitted to a database of first…
First-principles energetics of water: a many-body analysis
M. J. Gillan, D. Alfè, A. P. Bartók +1
Standard forms of density-functional theory (DFT) have good predictive power for many materials, but are not yet fully satisfactory for solid, liquid and cluster forms of water. We…
On representing chemical environments
Albert P. Bartók, Risi Kondor, Gábor Csányi
We review some recently published methods to represent atomic neighbourhood environments, and analyse their relative merits in terms of their faithfulness and suitability for fitti…