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machine-learned-potential

Here are 2 public repositories matching this topic...

SPARC-X / SPARC

Simulation Package for Ab-initio Real-space Calculations

hpc portable density-functional-theory large-scale massively-parallel boundary-conditions electronic-structure kohn-sham aimd easy-install finite-difference-method dft-calculations structural-optimization real-space machine-learned-potential

Updated Nov 14, 2024
C

brucefan1983 / NEP_CPU

CPU version of NEP

neuroevolution nep gpumd pynep neuroevolution-potential machine-learned-potential calorine

Updated Nov 10, 2024
C++

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