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MolSSI

@MolSSI

Selected public research from this GitHub organization.

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github · 2026-09-22

Sources & versions

MolSSI/QCElemental
Reference role
primary
Last successful public check
2026-09-22T08:38:13.268Z
Latest public check attempt
2026-09-22T08:38:13.268Z · ok
GitHub metrics
Stars 201 · checked · latest attempt 2026-09-22T08:38:13.268Z (ok)
Forks 79 · checked · latest attempt 2026-09-22T08:38:13.268Z (ok)
Latest default-branch commit
Unknown
Source activity check
missing · last successful check unknown · latest attempt 2026-09-22T08:38:13.268Z (unavailable)
Source status
Active at last observation
License
BSD-3-Clause
Fixed commit
Not available

Default-branch activity is separate from the fixed reference above. Source terms apply. A fixed commit identifies content; it does not establish scientific validity.

MolSSI/QCEngine
Reference role
primary
Last successful public check
2026-09-22T08:38:13.528Z
Latest public check attempt
2026-09-22T08:38:13.528Z · ok
GitHub metrics
Stars 211 · checked · latest attempt 2026-09-22T08:38:13.528Z (ok)
Forks 92 · checked · latest attempt 2026-09-22T08:38:13.528Z (ok)
Latest default-branch commit
Unknown
Source activity check
missing · last successful check unknown · latest attempt 2026-09-22T08:38:13.528Z (unavailable)
Source status
Active at last observation
License
BSD-3-Clause
Fixed commit
Not available

Default-branch activity is separate from the fixed reference above. Source terms apply. A fixed commit identifies content; it does not establish scientific validity.

Related research

License unknown

Tool

QCElemental tool

Parse and validate molecular data, convert units and query chemical constants through reusable quantum-chemistry data structures.

Added Change observed by
GitHub · MolSSI/QCElementalStars 201Forks 79
Chemical sciences
License unknown

Tool

QCEngine tool

Dispatch QCSchema calculation requests to selected quantum-chemistry backends and collect structured results and computational provenance. Backends require separate installation and licenses.

Added Change observed by
GitHub · MolSSI/QCEngineStars 211Forks 92
Chemical sciences
QCElementalCommunity indexed

Parse and validate molecular data, convert units and query chemical constants through reusable quantum-chemistry data structures.

Research discipline Chemical sciencesReusable outputs 1
Chemical sciencesMolSSI/QCElemental
Added Change observed by
GitHub · MolSSI/QCElementalStars 201Forks 79
QCEngineCommunity indexed

Dispatch QCSchema calculation requests to selected quantum-chemistry backends and collect structured results and computational provenance. Backends require separate installation and licenses.

Research discipline Chemical sciencesReusable outputs 1
Chemical sciencesMolSSI/QCEngine
Added Change observed by
GitHub · MolSSI/QCEngineStars 211Forks 92

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