deepmd

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A deep learning package for many-body potential energy representation and molecular dynamics

nodejs python c deep-learning cpp tensorflow cuda molecular-dynamics pytorch computational-chemistry lammps materials-science paddle ipi rocm ase jax potential-energy deepmd

A toolkit featured artificial intelligence × ab initio for computational chemistry research.

workflow chemistry hpc slurm vasp lammps cp2k mdanalysis lasp deepmd

DeePMD-kit plugin for various graph neural network models

python pytorch mace deepmd nequip deepmd-kit

Automated scripts for DeePMD result plotting, testing, and outlier analysis in materials science.

python automation molecular-dynamics plotting deepmd dpdata deepmd-kit

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