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Watch deepmodeling/deepmd-kit

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

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The deep potential generator

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Manipulating DeePMD-kit, VASP, LAMMPS data formats.

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DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular force field models.

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DeepFlame Project

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cloned from https://github.com/dptech-corp/dflow

Watch deepmodeling/rid-kit

Reinforced dynamics