Examples

Several examples of completed schema are provided below. For clarity, all array-based values have been truncated up to 4 decimal places.

Water SPC Model

{
    "schema_name": "mmschema_molecule",
    "schema_version": 1,
    "symbols": [
        "O",
        "H",
        "H"
    ],
    "name": "H2O",
    "ndim": 3,
    "atom_labels": [
        "OW",
        "HW1",
        "HW2"
    ],
    "atomic_numbers": [
        8,
        1,
        1
    ],
    "masses": [
        15.999,
        1.0079,
        1.0079
    ],
    "masses_units": "dalton",
    "molecular_charge": 0.0,
    "molecular_charge_units": "elementary_charge",
    "formal_charges_units": "elementary_charge",
    "partial_charges_units": "elementary_charge",
    "geometry": [
        2.0,
        2.09,
        0.0,
        2.82,
        2.09,
        0.58,
        1.18,
        2.09,
        0.58
    ],
    "geometry_units": "angstrom",
    "velocities_units": "angstrom / femtosecond",
    "connectivity": [
        [
            0,
            2,
            1.0
        ],
        [
            0,
            1,
            1.0
        ]
    ],
    "substructs": [
        [
            "HOH",
            0
        ],
        [
            "HOH",
            0
        ],
        [
            "HOH",
            0
        ]
    ],
    "provenance": {
        "creator": "MMElemental",
        "version": "0+untagged.586.g645c496.dirty",
        "routine": "mmelemental.models.molecule.mm_mol"
    },
    "hash": "87bdbb331a17bf9b57bc1df4ce07a38830966629"
}