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

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CMMDE/examples/xtb

History

Aditya Wibawa Sakti 58a1f9020d Added xTB Standalone Support		2 years ago
..
.xtboptok	Added xTB Standalone Support	2 years ago
charges	Added xTB Standalone Support	2 years ago
cmmd.in	Added xTB Standalone Support	2 years ago
geom.xyz	Added xTB Standalone Support	2 years ago
run.sh	Added xTB Standalone Support	2 years ago
slurm-2858.out	Added xTB Standalone Support	2 years ago
wbo	Added xTB Standalone Support	2 years ago
xtb.out	Added xTB Standalone Support	2 years ago
xtbopt.log	Added xTB Standalone Support	2 years ago
xtbopt.xyz	Added xTB Standalone Support	2 years ago
xtbrestart	Added xTB Standalone Support	2 years ago
xtbscan.log	Added xTB Standalone Support	2 years ago
xtbtopo.mol	Added xTB Standalone Support	2 years ago