OverviewΒΆ

A Record is the stored values of a completed computation. Each Record type corresponds to a specific operation that QCArchive has formatted.

Several examples are:

  • Result - A single quantum chemistry (or quantum chemistry-like) energy, gradient, Hesssian, or property computation.

  • Optimization - A geometry optimization at a given level of theory.

  • GridOptimization - Chains of geometry optimizations where starting structures depend on previous structures.

  • TorsionDrive - A special type of GridOptimization specifically for torsion scans that is able to overcome local minimum structures to find globally optimal ones.

In general records are indexed based off a hash and are often found and queried through a Collection rather than directly.