Description of workflows used to calculate core Materials Project data.
Materials Project data is produced using automated high-throughput workflows implemented within the open-source atomate software package. A list of the workflows used to produce the core set of materials data include:
- Static (wf_static)
- Structure Optimization (wf_structure_optimization)
- Band Structure and Density of States (wf_bandstructure)
- Bulk Modulus and Equations of State (wf_bulk_modulus)
- Dielectric Constants (wf_dielectric_constant)
- Elastic Constants (wf_elastic_constant)
- Piezoelectric Constants (wf_piezoelectric_constant)
- r2SCAN Optimization (wf_r2scan_opt)
- SCAN Optimization (wf_scan_opt)
- X-ray Absorption Spectra (wf_xas, wf_exafs_paths, wf_eels)
- Surface Energies (wf_slab)
The DFT calculations run by these workflows use standardized input sets defined within pymatgen. The goal of these workflows is to produce calculation (task) data which is parsed from the raw output files using a "drone" (e.g. atomate's vasp drone) and stored within a MongoDB collection. From this, other database collections are "built" to house specific data (i.e. thermo, dielectric, xas, etc...). For more information on builders and building data, see the Data Builders section.