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1. mddatasetbuilder mddatasetbuilder Public

   A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.

   Python 37 12

2. NNREAX NNREAX Public

   NN PES for reactions.

   8

3. aimdfragmentation aimdfragmentation Public

   A automated fragmentation method for Ab Initio Molecular Dynamics (AIMD).

   Python 8 6

4. ESOINN-DP ESOINN-DP Public

   Forked from MingyuanXu/ESOINN-DP

   Ab initio MD package with enhanced self organized increment high dimensional neural network

   Python 2 4

5. afnmr afnmr Public

   Forked from dacase/afnmr

   Tools to compute NMR chemical shifts for biomolecules

   C