The Molecular Science Software Institute

A nexus for science, education, and cooperation serving the worldwide community of computational molecular scientists. [MolSSI]

QCElemental
Periodic table, physical constants, and molecule parsing for quantum chemistry.

Python 90 BSD-3-Clause 52 22 (1 issue needs help) 4 Updated Aug 26, 2021
QCFractal
A distributed compute and database platform for quantum chemistry.

Python 101 BSD-3-Clause 36 52 (1 issue needs help) 12 Updated Aug 26, 2021
covid
MolSSI SARS-CoV-2 Biomolecular Simulation Data and Algorithm Store

HTML 23 43 9 4 Updated Aug 25, 2021
mmelemental
Python implementation of the MMSchema specification. Provides fundamental models for molecular mechanics.

Python 8 BSD-3-Clause 2 2 0 Updated Aug 25, 2021
ml_models_deploy
Machine Learning model deployment

Python 1 BSD-3-Clause 2 0 3 Updated Aug 25, 2021
QCEngine
Quantum chemistry program executor and IO standardizer (QCSchema).

Python 95 BSD-3-Clause 56 23 (1 issue needs help) 13 Updated Aug 25, 2021
mmic_parmed
Tactic MMIC translator for ParmEd/MMSchema

Python 0 BSD-3-Clause 1 3 0 Updated Aug 24, 2021
mmic_mda
Tactic MMIC translator for MDAnalysis/MMSchema

Python 0 BSD-3-Clause 1 2 0 Updated Aug 24, 2021
mm_data

Python 0 BSD-3-Clause 0 0 0 Updated Aug 24, 2021
mmschema
A specification for particle & molecular mechanics

Python 1 BSD-3-Clause 0 0 0 Updated Aug 21, 2021

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