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task-quantum-chemistry

Here are 6 public repositories matching this topic...

Scindices / pyscf--pyscf

Python module for quantum chemistry

status-active lang-python lang-c entity-small-molecule interface-api status-published status-packaged-pypi status-packaged-conda scope-focused role-toolkit entity-crystal domain-computational-chemistry task-quantum-chemistry method-quantum lang-fortran

Updated Jul 27, 2026
Python

Scindices / cclib--cclib

Parsers and algorithms for computational chemistry logfiles

status-active lang-python interface-cli task-file-io method-chemoinformatics entity-small-molecule interface-api status-published status-packaged-pypi status-packaged-conda role-toolkit scope-swissknife entity-crystal domain-computational-chemistry task-property-prediction task-quantum-chemistry method-quantum

Updated Jul 30, 2026
Python

Scindices / MolSSI--QCEngine

Quantum chemistry program executor and IO standardizer (QCSchema).

status-active lang-python interface-cli role-framework task-workflow 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

Scindices / MolSSI--QCElemental

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

Scindices / grimme-lab--xtb

Semiempirical Extended Tight-Binding Program Package

status-active interface-cli role-application entity-small-molecule interface-api status-published status-packaged-pypi status-packaged-conda scope-focused entity-crystal task-charge-assignment domain-computational-chemistry task-quantum-chemistry method-quantum lang-fortran

Updated Jul 13, 2026
Fortran

Scindices / psi4--psi4

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++

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