GitHub - SergeiNikolenko/DeepMD_crystal_generator: This repository provides a toolkit for modeling co-crystals. It includes efficient scripts for DeepMD and ACE, optimized for cluster execution with slurm and screen.

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This repository provides a toolkit for modeling co-crystals. It includes efficient scripts for DeepMD and ACE, optimized for cluster execution with slurm and screen.

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Name		Name	Last commit message	Last commit date
Latest commit History 2 Commits
FunctionalFolder		FunctionalFolder
Specific		Specific
old_script		old_script
qe		qe
.gitignore		.gitignore
INPUT.dat		INPUT.dat
find.py		find.py
plot_all_min.py		plot_all_min.py
run_multiple_times.py		run_multiple_times.py
start_mol.py		start_mol.py
vasp_to_QE.py		vasp_to_QE.py

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This repository provides a toolkit for modeling co-crystals. It includes efficient scripts for DeepMD and ACE, optimized for cluster execution with slurm and screen.

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