A series of Python3 script to lower the barrier of computing and simulating molecular and material systems.
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Aditya Wibawa Sakti 175a7c6f52 First launching 2 years ago
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IR.pdf First launching 2 years ago
IR_fit.dat First launching 2 years ago
cmmd.engrad First launching 2 years ago
cmmd.gbw First launching 2 years ago
cmmd.hess First launching 2 years ago
cmmd.in First launching 2 years ago
cmmd.opt First launching 2 years ago
cmmd.out First launching 2 years ago
cmmd.xtbrestart First launching 2 years ago
cmmd.xyz First launching 2 years ago
cmmd_property.txt First launching 2 years ago
cmmd_trj.xyz First launching 2 years ago
geom.smi First launching 2 years ago
geom.xyz First launching 2 years ago
run.sh First launching 2 years ago
run_babel.sh First launching 2 years ago
slurm-2576.out First launching 2 years ago
slurm-2577.out First launching 2 years ago
slurm-2602.out First launching 2 years ago