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 . The goal of these workflows is to produce calculation (task) data which is parsed from the raw output files using a "drone" (e.g. ) 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 section.