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MDDatasetBuilder is a script to build molecular dynamics (MD) datasets for neural networks from given LAMMPS trajectories automatically.

Author: Jinzhe Zeng



pip install git+

Simple example

A LAMMPS dump file should be prepared. A LAMMPS bond file can be added for the addition information.

datasetbuilder -d dump.ch4 -b bonds.reaxc.ch4_new -a C H O -n ch4 -i 25

Then you can calculate generated Gaussian files:

qmcalc -d dataset_ch4_GJf/000
qmcalc -d dataset_ch4_GJf/001

Next, prepare DeePMD datas and use DeePMD-kit to train a model.

preparedeepmd -p dataset_ch4_GJf -a C H O
cd train && dp train train.json