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A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.
Python 36 11
NN PES for reactions.
6
A automated fragmentation method for Ab Initio Molecular Dynamics (AIMD).
Python 8 6
Forked from MingyuanXu/ESOINN-DP
Ab initio MD package with enhanced self organized increment high dimensional neural network
Python 2 4
Forked from dacase/afnmr
Tools to compute NMR chemical shifts for biomolecules
C
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