deepmd

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

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

workflow dft chemistry hpc slurm vasp quantum-chemistry lammps cp2k mdanalysis lasp ase deepmd ai4science dpdata

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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