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machine-learned-potential

Here are 4 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 Jun 17, 2025
C

brucefan1983 / NEP_CPU

CPU version of NEP

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

Updated May 3, 2025
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raghurama123 / Rev-MLP4Sol

Codes and data for the Review: "Machine-Learned Potentials for Solvation Modeling"

machine-learned-potential machine-learned-interatomic-potentials

Updated May 29, 2025
Jupyter Notebook

Protactinium92 / MLP_simulation_analysis

Analysis of a Machine Learned Potential throughout 3 key steps

clustering molecular-dynamics qm-mm machine-learned-potential normal-mode-sampling

Updated Jul 3, 2025
Jupyter Notebook

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