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

2 years ago
75
energy: -110.830095516537 gnorm: 0.000712094797 xtb: 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54)
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