Records are the stored values of a completed computation. Each Record type corresponds to a specific operation formatted by QCArchive. Several Record examples include:

  • Result - data from a single (often quantum chemical) energy, gradient, Hesssian, or property computation,

  • Optimization - data resulted from a geometry optimization at a given level of theory,

  • GridOptimization - results of a chain of geometry optimizations where starting structures at each step depends on previous structures, or

  • TorsionDrive - the outcome of a special type of GridOptimization specifically for torsion scans that is able to find global minimum structures on the potential energy surfaces.

In general, Records are indexed by hashes and therefore, can be easily queried within a dataset Collection.