Efficient parameterization of transferable Atomic Cluster Expansion for water
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This collection contains files associated with Journal of Chemical Theory and Computation. "Efficient parameterization of transferable Atomic Cluster Expansion for water" (2024) paper: - ACE potentials for water. -Active set inverted (ASI) for the ACE potential - Training dataset that was used for fitting Atomic Cluster Expansion potential.
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Zenodo创建时间：
2024-10-02
