A series of Python3 script to lower the barrier of computing and simulating molecular and material systems.
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Aditya Wibawa Sakti 57d8339d20 addition to xTB functions 2 years ago
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freq addition to xTB functions 2 years ago
cmmd.engrad addition to xTB functions 2 years ago
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cmmd_property.txt addition to xTB functions 2 years ago
run.sh addition to xTB functions 2 years ago
slurm-2908.out addition to xTB functions 2 years ago