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Search results for conda computational chemistry

computational-chemistry x
conda x
8 search results found
Freud ⭐ 248
Powerful, efficient particle trajectory analysis in scientific Python.
Iodata ⭐ 108
Python library for reading, writing, and converting computational chemistry file formats and generating input files.
Qubekit ⭐ 85
Quantum Mechanical Bespoke Force Field Derivation Toolkit
Xtb Python ⭐ 81
Python API for the extended tight binding program package
Biosimspace ⭐ 64
Code and resources for the EPSRC BioSimSpace project.
Mrchem ⭐ 24
MultiResolution Chemistry
Esigen ⭐ 14
📝✨ Generate supporting information documents for your computational chemistry manuscripts - Documentation: https://esigen.readthedocs.io
Pyresponse ⭐ 8
Molecular frequency-dependent response properties for arbitrary operators
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1-8 of 8 search results
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