End-to-end Symmetry Preserving Inter-atomic Potential Energy Model for Finite and Extended Systems

Part of Advances in Neural Information Processing Systems 31 (NeurIPS 2018)

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Linfeng Zhang, Jiequn Han, Han Wang, Wissam Saidi, Roberto Car, Weinan E


Machine learning models are changing the paradigm of molecular modeling, which is a fundamental tool for material science, chemistry, and computational biology. Of particular interest is the inter-atomic potential energy surface (PES). Here we develop Deep Potential - Smooth Edition (DeepPot-SE), an end-to-end machine learning-based PES model, which is able to efficiently represent the PES for a wide variety of systems with the accuracy of ab initio quantum mechanics models. By construction, DeepPot-SE is extensive and continuously differentiable, scales linearly with system size, and preserves all the natural symmetries of the system. Further, we show that DeepPot-SE describes finite and extended systems including organic molecules, metals, semiconductors, and insulators with high fidelity.