density functional theory 1electronic structure 1high-performance computing 1open-source software 1plane-wave methods 1pseudopotentials 1
From the 1 of 93 linked papers with an AI index.
29.3k citations · 50.4k across the 93 of their papers we have counts for
Showing 2018 · physics.comp-phShow all
2 papers · 2 filters
physics.comp-ph2018★ 519 cited
Active Learning of Uniformly Accurate Inter-atomic Potentials for Materials Simulation
Linfeng Zhang, De-Ye Lin, Han Wang +2
An active learning procedure called Deep Potential Generator (DP-GEN) is proposed for the construction of accurate and transferable machine learning-based models of the potential e…
physics.comp-ph2018★ 157 cited
End-to-end Symmetry Preserving Inter-atomic Potential Energy Model for Finite and Extended Systems
Linfeng Zhang, Jiequn Han, Han Wang +3
Machine learning models are changing the paradigm of molecular modeling, which is a fundamental tool for material science, chemistry, and computational biology. Of particular inter…