A series of Python3 script to lower the barrier of computing and simulating molecular and material systems.
You can not select more than 25 topics Topics must start with a letter or number, can include dashes ('-') and can be up to 35 characters long.
 
 
 
Aditya Wibawa Sakti 87d2e62c1a cmmde-gui modification 2 years ago
..
freq cmmde-gui modification 2 years ago
cmmd.engrad cmmde-gui modification 2 years ago
cmmd.gbw cmmde-gui modification 2 years ago
cmmd.in cmmde-gui modification 2 years ago
cmmd.opt cmmde-gui modification 2 years ago
cmmd.out cmmde-gui modification 2 years ago
cmmd.xtbrestart cmmde-gui modification 2 years ago
cmmd.xyz cmmde-gui modification 2 years ago
cmmd_property.txt cmmde-gui modification 2 years ago
cmmd_trj.xyz cmmde-gui modification 2 years ago
geom.smi cmmde-gui modification 2 years ago
geom.xyz cmmde-gui modification 2 years ago
run.sh cmmde-gui modification 2 years ago
run_babel.sh cmmde-gui modification 2 years ago
slurm-3027.out cmmde-gui modification 2 years ago
slurm-3028.out cmmde-gui modification 2 years ago