/tools/QCElemental
QCElemental
MolSSI/QCElemental
summary
QCElemental is a Python library that offers data structures for quantum chemistry, including a periodic table and physical constants. It also includes functionalities for parsing molecules, making it useful for various molecular chemistry applications.
description
Periodic table, physical constants, and molecule parsing for quantum chemistry.
topics
pythonchemistryphysical-constantperiodic-tablestandardsnistcodatacomputational-chemistryquantum-chemistry
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