optimade_config.json

{
    "debug": false,
    "insert_test_data": false,
    "database_backend": "mongodb",
    "mongo_database": "MPDD",
    "mongo_uri": "mongodb://amk:internal@momongo:27017/",
    "page_limit": 20,
    "page_limit_max": 500,
    "default_db": "mpdd",
    "base_url": "http://mpddoptimade.phaseslab.org",
    "available_endpoints": ["structures"],
    "implementation": {
        "name": "optimade-python-tools modified for flattened OPTIMADE+MPDD schema",
        "source_url": "https://github.com/PhasesResearchLab/optimade-python-tools-mpdd",
        "maintainer": {"email": "ak@psu.edu"},
        "issue_tracker": "https://github.com/PhasesResearchLab/optimade-python-tools-mpdd/issues",
        "version": "0.3"
    },
    "provider": {
        "name": "Material-Property-Descriptor Database",
        "description": "Material-Property-Descriptor Database (MPDD) of atomic structures, optimized for the high-throughput deployment of material featurizers and ML models. A full description is provided at <a href=https://phaseslab.com/mpdd>phaseslab.com/mpdd</a> while a partial-access web interface is provided at <a href=http://mpdd.phaseslab.com>mpdd.phaseslab.com</a>. The database is maintained by Prof. Zi-Kui Liu's Phases Research Lab (<a href=https://phaseslab.org>phaseslab.org</a>) at The Pennsylvania State University",
        "prefix": "mpdd",
        "homepage": "http://phaseslab.com/mpdd"
    },
    "provider_fields": {
        "structures": [
            {
                "name": "anonymizedformula", 
                "type": "string",
                "description": "Anonymized formula following type AB2 / AB2C4 convention."
            },{
                "name": "system", 
                "type": "string",
                "description": "Chemical system with elements delimited by - and ordered alphabetically."
            },{
                "name": "crystalsystem", 
                "type": "string",
                "description": "Crystal system/type."
            },{
                "name": "pointgroup", 
                "type": "string",
                "description": "Point group symbol."
            },{
                "name": "spacegroup", 
                "type": "string",
                "description": "Space group symbol."
            },{
                "name": "spacegroupn", 
                "type": "integer",
                "description": "Space group number."
            },{
                "name": "atomicvolume", 
                "type": "float",
                "description": "Volume per atom in AA^3"
            },{
                "name": "meanmass", 
                "type": "float",
                "description": "Mean mass per atom in atomic units"
            },{
                "name": "volume", 
                "type": "float",
                "description": "Volume of the atomic structure in AA^3"
            },{
                "name": "density", 
                "type": "float",
                "description": "Density of the atomic structure"
            },{
                "name": "reducedmass", 
                "type": "float",
                "description": "Reduced mass average (geometric) over pairs of different elements (rather than the structure as a whole)"
            },{
                "name": "reducedmassall", 
                "type": "float",
                "description": "Reduced mass average (geometric) over pairs all atoms"
            },{
                "name": "poscar", 
                "type": "string",
                "description": "A direct access to the POSCAR file stored in a single string"
            },{
                "name": "formationenergy_sipfenn_krajewski2020_lightmodel", 
                "type": "float",
                "description": "Formation energy of the structure in eV/atom predicted by Light Model from Krajewski 2020 SIPFENN models."
            },{
                "name": "formationenergy_sipfenn_krajewski2020_novelmaterialsmodel", 
                "type": "float",
                "description": "Formation energy of the structure in eV/atom predicted by Novel Materials Model from Krajewski 2020 SIPFENN models."
            },{
                "name": "formationenergy_sipfenn_krajewski2020_standardmaterialsmodel", 
                "type": "float",
                "description": "Formation energy of the structure in eV/atom predicted by Standard Materials Model from Krajewski 2020 SIPFENN models."
            },{
                "name": "stability_sipfenn_amk2020_nmm", 
                "type": "float",
                "description": "Predicted stability (convex hull distance) of the structure in eV/atom predicted by Novel Materials Model from Krajewski 2020 SIPFENN models. Note: It is dependent on the other structures in the database."
            },{
                "name": "descriptors", 
                "type": "dictionary", 
                "description": "A dictionary of arrays of features - feature vectors"
            },{
                "name": "metadata", 
                "type": "dictionary", 
                "description": "A dictionary of associated MPDD metadata including source of the atomic structure"
            }
        ]
    },
    "aliases": {
        "structures": {
            "immutable_id":  "_id"
        }
    }
}