Theochem
QC-Devs: A community devoted to developing sustainable software for quantum chemistry, physics, and the computational sciences.
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Repositories
Showing 10 of 37 repositories
- ModelHamiltonian Public
Generate 1- and 2-electron integrals so that molecular quantum chemistry software can be used for model Hamiltonians.
- Selector Public
Python library of algorithms for selecting diverse subsets of data for machine-learning. Webserver is hosted at https://huggingface.co/spaces/QCDevs/Selector.