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arXiv · 1810.11890

Active Learning of Uniformly Accurate Inter-atomic Potentials for Materials Simulation

Linfeng Zhang·De-Ye Lin·Han Wang·Roberto Car·Weinan E
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Abstract

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 energy surface (PES) for the molecular modeling of materials. This procedure consists of three main components: exploration, generation of accurate reference data, and training. Application to the sample systems of Al, Mg and Al-Mg alloys demonstrates that DP-GEN can produce uniformly accurate PES models with a minimal number of reference data.

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Linfeng Zhang, De-Ye Lin, Han Wang, Roberto Car, Weinan E. 2018-10-28. Active Learning of Uniformly Accurate Inter-atomic Potentials for Materials Simulation. https://doi.org/10.1103/physrevmaterials.3.023804

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