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Pyforce
Pyforce PublicForked from njzjz/Pyforce
A custom package for LAMMPS, adding a fix command for calculating forces with Python.
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reacnetgenerator
reacnetgenerator PublicForked from deepmodeling/reacnetgenerator
an automatic reaction network generator for reactive molecular dynamics simulation
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mddatasetbuilder
mddatasetbuilder PublicForked from tongzhugroup/mddatasetbuilder
A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.
Python
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