Keith Lab in Computational Chemistry

All

14 repositories

qbop-qc
Public
Vibrational Partition Functions from Bond Orders and Populations
Python
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MIT License
•0•0•0•0•Updated Feb 7, 2025Feb 7, 2025
bebop-qc
Public
Python
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MIT License
•0•2•0•0•Updated May 9, 2024May 9, 2024
zpebop-qc
Public
Python
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MIT License
•0•0•0•0•Updated Apr 1, 2024Apr 1, 2024
mbGDML
Public
Create, use, and analyze machine learning potentials within the many-body expansion framework.
molecular-dynamics computational-chemistry molecular-simulation quantum-chemistry machine-learning
Python
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MIT License
•1•10•0•0•Updated Jul 13, 2023Jul 13, 2023
mbgdml-h2o-meoh-mecn
Public
Python
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Other
•0•0•0•0•Updated May 19, 2023May 19, 2023
qcjson
Public archive
JSONs for computational chemistry
python computational-chemistry computational-chemistry-logfiles
Python
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MIT License
•1•4•0•0•Updated Oct 19, 2022Oct 19, 2022
mbgdml-h2o-meoh-mecn-engrads
Public
Other
•0•0•0•0•Updated Apr 18, 2022Apr 18, 2022
solute-solvent-clusters
Public
This work provides a database of solute, solvent, and solute-solvent clusters and energies.
Other
•0•0•0•0•Updated Feb 14, 2022Feb 14, 2022
qa-atoms-dimers
Public
Jupyter Notebook
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MIT License
•0•0•0•0•Updated Jan 21, 2022Jan 21, 2022
qa-atoms-data
Public
Shell
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Other
•0•0•0•0•Updated Jan 19, 2022Jan 19, 2022
qa-dimers-data
Public
Shell
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Other
•0•0•0•0•Updated Nov 29, 2021Nov 29, 2021
group-scripts
Public
Miscellaneous scripts from the group.
Python
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MIT License
•1•0•0•0•Updated May 31, 2021May 31, 2021
comp_alchemy
Public
Jupyter Notebook
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MIT License
•1•1•1•0•Updated Jan 18, 2021Jan 18, 2021
scopus_searching_ML_in_chem_literature
Public
Jupyter Notebook
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MIT License
•0•1•0•0•Updated Sep 30, 2020Sep 30, 2020