A series of Python3 script to lower the barrier of computing and simulating molecular and material systems.

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CMMDE/examples/energetics/ch4

History

Aditya Wibawa Sakti 175a7c6f52 First launching		2 years ago
..
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