method-quantum

Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.

status-active lang-python lang-cpp task-visualization domain-cheminformatics task-file-io task-structure-analysis method-chemoinformatics entity-small-molecule interface-api status-published status-packaged-pypi role-toolkit scope-swissknife entity-crystal domain-computational-chemistry method-quantum

Updated Jul 30, 2026
C++

Scindices / psi4--psi4

Star

Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

status-active lang-python lang-cpp interface-cli entity-small-molecule interface-api status-published status-packaged-conda scope-focused role-toolkit domain-computational-chemistry task-quantum-chemistry method-quantum

Updated Jul 24, 2026
C++

Scindices / MolSSI--QCElemental

Star

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

status-active role-library lang-python task-file-io method-chemoinformatics entity-small-molecule interface-api status-published status-packaged-pypi status-packaged-conda scope-focused domain-computational-chemistry task-quantum-chemistry method-quantum

Updated Jul 28, 2026
Python

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