Examples

For template scripts utilizing the API in socket mode and via FileIO mode, see the examples/ directory in the github repo.

Please check the following topics for a brief overview of SPARC-X-API’s capabilities and features.

Topics

• Simple DFT workflows with SPARC-X-API
• Geometric optimization in file-I/O and socket modes
• Using Machine learning force fields (MLFF) in SPARC-X-API
  • Training Machine Learned Force Fields using SPARC and the SPARC-X-API
  • Pairing SPARC and the SPARC-X-API with external algorithms via iPI socket communication
• Advanced Usage: Training MLFF on-the-fly during metadynamics simulation