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06/21/2022
DeePKS+ABACUS as a Bridge between Expensive Quantum Mechanical Models and Machine Learning Potentials
Recently, the development of machine learning (ML) potentials has made i...
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01/05/2022
Extending the limit of molecular dynamics with ab initio accuracy to 10 billion atoms
High-performance computing, together with a neural network model trained...
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08/01/2020
DeePKS: a comprehensive data-driven approach towards chemically accurate density functional theory
We propose a general machine learning-based framework for building an ac...
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11/27/2019