/tools/xtb-python
xtb-python
grimme-lab/xtb-python
summary
The xtb-python repository offers a Python API for the extended tight binding (xtb) program, facilitating access to quantum chemistry calculations. It allows users to perform molecular simulations and analyses without requiring a separate installation of the xtb software.
description
Python API for the extended tight binding program package
topics
tight-bindingquantum-chemistrycomputational-chemistry
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