Quantum Chemistry Schema

A JSON Schema for Quantum Chemistry

The purpose of this schema is to provide API-like access to existing workhorse quantum chemistry packages to enable more complex and unified workflows. Primary to this is avoiding parsing ASCII-based output files, instead placing output variables, vectors, matrices in a consistent format that can be easily read/loaded by humans or tools.

High-Level Aspirations

In order to help define the overall scope and direction of the specification, several high-level goals will be pursued:

  • Connecting QC to visualizers and GUIs
  • Connecting QC to existing Workflows tools
  • Transfer data between QC programs (Orbitals, Densities, etc.)
  • Provide a rigorous record of computation for large-scale QC databases
  • Provide a framework for QC API access

A concrete list of requirements for this schema can be found [here](Requirements.md).

Quantum Chemistry Engines:

Existing JSON Efforts

JSON or XML based input or output is a common abstraction with quantum chemistry. The idea is to pull from the wide and coalesce into a single specification to prevent duplication of effort.