@mat3ra/esse 2026.8.13-0 → 2026.8.18-0

package/example/models_category/pb/qm/dft/ksdft.json

@@ -1,6 +0,0 @@
-{
-    "tier1": "pb",
-    "tier2": "qm",
-    "tier3": "dft",
-    "type": "ksdft"
-}

package/example/models_category/pb/qm/semp.json

@@ -1,5 +0,0 @@
-{
-    "tier1": "pb",
-    "tier2": "qm",
-    "tier3": "semp"
-}

package/example/models_directory/gga.json

@@ -1,15 +0,0 @@
-{
-    "name": "PBE-D3 (SOC)",
-    "categories": {
-        "tier1": "pb",
-        "tier2": "qm",
-        "tier3": "dft",
-        "type": "ksdft",
-        "subtype": "gga"
-    },
-    "parameters": {
-        "functional": "pbe",
-        "spinOrbitCoupling": true,
-        "dispersionCorrection": "DFT-D3"
-    }
-}

package/example/models_directory/gw.json

@@ -1,15 +0,0 @@
-{
-    "name": "G0W0@PBE (SOC)",
-    "categories": {
-        "tier1": "pb",
-        "tier2": "qm",
-        "tier3": "abin",
-        "type": "gw",
-        "subtype": "g0w0"
-    },
-    "parameters": {
-        "functional": "pbe",
-        "require": "/pb/qm/dft/ksdft/gga",
-        "spinOrbitCoupling": true
-    }
-}

package/example/models_directory/hybrid.json

@@ -1,15 +0,0 @@
-{
-    "name": "HSE06 (SOC)",
-    "categories": {
-        "tier1": "pb",
-        "tier2": "qm",
-        "tier3": "dft",
-        "type": "ksdft",
-        "subtype": "hybrid"
-    },
-    "parameters": {
-        "functional": "hse06",
-        "spinOrbitCoupling": true,
-        "spinPolarization": "non-collinear"
-    }
-}

package/example/models_directory/lda.json

@@ -1,15 +0,0 @@
-{
-    "name": "PZ+U (magnetism)",
-    "categories": {
-        "tier1": "pb",
-        "tier2": "qm",
-        "tier3": "dft",
-        "type": "ksdft",
-        "subtype": "lda"
-    },
-    "parameters": {
-        "functional": "pz",
-        "spinPolarization": "collinear",
-        "hubbardType": "U"
-    }
-}

package/example/models_directory/legacy/dft.json

@@ -1,8 +0,0 @@
-{
-    "type": "dft",
-    "subtype": "gga",
-    "functional": "pbe",
-    "method": {
-        "...": "include(../../method.json)"
-    }
-}

package/example/models_directory/legacy/ml.json

@@ -1,7 +0,0 @@
-{
-    "type": "ml",
-    "subtype": "re",
-    "method": {
-        "...": "include(../../method.json)"
-    }
-}

package/example/models_directory/legacy/unknown.json

@@ -1,7 +0,0 @@
-{
-    "type": "unknown",
-    "subtype": "unknown",
-    "method": {
-        "...": "include(../../method.json)"
-    }
-}

package/example/models_directory/re.json

@@ -1,10 +0,0 @@
-{
-    "name": "regression",
-    "categories": {
-        "tier1": "st",
-        "tier2": "det",
-        "tier3": "ml",
-        "type": "re"
-    },
-    "parameters": {}
-}

package/example/project.json

@@ -1,21 +0,0 @@
-{
-    "_id": "tvFyik5699io8khi8",
-    "chargeRate": {
-        "rate": 2
-    },
-    "createdAt": "2019-01-03T23:52:26.809Z",
-    "creator": {
-        "...": "include(system/creator.json)"
-    },
-    "description": "Default project",
-    "gid": 3000000,
-    "isDefault": true,
-    "name": "Default",
-    "owner": {
-        "...": "include(system/owner.json)"
-    },
-    "schemaVersion": "0.2.0",
-    "slug": "exadmin-default",
-    "tags": [],
-    "updatedAt": "2019-01-04T00:12:37.316Z"
-}

package/example/properties_directory/electronic_configuration.json

@@ -1,4 +0,0 @@
-{
-    "charge": 0,
-    "multiplicity": 1
-}

package/example/properties_directory/elemental/atomic_radius.json

@@ -1,4 +0,0 @@
-{
-    "name": "atomic_radius",
-    "value": 4
-}

package/example/properties_directory/elemental/electronegativity.json

@@ -1,4 +0,0 @@
-{
-    "name": "electronegativity",
-    "value": 1.1
-}

package/example/properties_directory/elemental/ionization_potential.json

@@ -1,5 +0,0 @@
-{
-    "name": "ionization_potential",
-    "value": 7.7,
-    "units": "eV"
-}

package/example/properties_directory/non-scalar/band_gaps.json

@@ -1,25 +0,0 @@
-{
-    "name": "band_gaps",
-    "values": [
-        {
-            "kpointConduction": [
-                0,
-                0,
-                0
-            ],
-            "kpointValence": [
-                0,
-                0,
-                0
-            ],
-            "type": "direct",
-            "units": "Ry",
-            "value": 0.0947
-        },
-        {
-            "type": "indirect",
-            "units": "Ry",
-            "value": 0.0
-        }
-    ]
-}

package/example/properties_directory/non-scalar/band_structure.json

@@ -1,47 +0,0 @@
-{
-    "name": "band_structure",
-    "spin": [
-        0.5,
-        0.5,
-        0.5,
-        0.5
-    ],
-    "xAxis": {
-        "label": "kpoints",
-        "units": "crystal"
-    },
-    "xDataArray": [
-        [
-            0,
-            0,
-            0
-        ],
-        [
-            0.5,
-            0.5,
-            0.5
-        ]
-    ],
-    "yAxis": {
-        "label": "energy",
-        "units": "eV"
-    },
-    "yDataSeries": [
-        [
-            12.1,
-            12.5
-        ],
-        [
-            11.1,
-            11.5
-        ],
-        [
-            10.1,
-            10.5
-        ],
-        [
-            9.5,
-            8.5
-        ]
-    ]
-}

package/example/properties_directory/non-scalar/charge_density_profile.json

@@ -1,22 +0,0 @@
-{
-    "name": "charge_density_profile",
-    "xAxis": {
-        "label": "z coordinate"
-    },
-    "xDataArray": [
-        -4.89,
-        -4.78,
-        -4.67
-    ],
-    "yAxis": {
-        "label": "charge density",
-        "units": "e/A"
-    },
-    "yDataSeries": [
-        [
-            2.3697,
-            2.1422,
-            2.0006
-        ]
-    ]
-}

package/example/properties_directory/non-scalar/density_of_states.json

@@ -1,55 +0,0 @@
-{
-    "legend": [
-        {
-            "electronicState": "2s",
-            "element": "C",
-            "index": 1,
-            "spin": 0.5
-        },
-        {
-            "electronicState": "2p",
-            "element": "C",
-            "index": 2,
-            "spin": 0.5
-        }
-    ],
-    "name": "density_of_states",
-    "xAxis": {
-        "label": "energy",
-        "units": "eV"
-    },
-    "xDataArray": [
-        [
-            0,
-            0,
-            0
-        ],
-        [
-            0.5,
-            0.5,
-            0.5
-        ]
-    ],
-    "yAxis": {
-        "label": "density of states",
-        "units": "states/unitcell"
-    },
-    "yDataSeries": [
-        [
-            12.1,
-            12.5
-        ],
-        [
-            11.1,
-            11.5
-        ],
-        [
-            10.1,
-            10.5
-        ],
-        [
-            9.5,
-            8.5
-        ]
-    ]
-}

package/example/properties_directory/non-scalar/dielectric_tensor.json

@@ -1,133 +0,0 @@
-{
-    "name": "dielectric_tensor",
-    "values": [
-        {
-            "part": "real",
-            "spin": 0.5,
-            "frequencies": [
-                0.000000000,
-                0.060120240,
-                0.120240481,
-                0.180360721
-            ],
-            "components": [
-                [
-                    0.000000000,
-                    0.000000000,
-                    0.000000000
-                ],
-                [
-                    0.019862988,
-                    0.019862988,
-                    0.019862987
-                ],
-                [
-                    0.039813564,
-                    0.039813565,
-                    0.039813563
-                ],
-                [
-                    0.059940387,
-                    0.059940389,
-                    0.059940385
-                ]
-            ]
-        },
-        {
-            "part": "imaginary",
-            "spin": 0.5,
-            "frequencies": [
-                0.000000000,
-                0.060120240,
-                0.120240481,
-                0.180360721
-            ],
-            "components": [
-                [
-                    0.000000000,
-                    0.000000000,
-                    0.000000000
-                ],
-                [
-                    0.019862988,
-                    0.019862988,
-                    0.019862987
-                ],
-                [
-                    0.039813564,
-                    0.039813565,
-                    0.039813563
-                ],
-                [
-                    0.059940387,
-                    0.059940389,
-                    0.059940385
-                ]
-            ]
-        },
-        {
-            "part": "real",
-            "spin": -0.5,
-            "frequencies": [
-                0.000000000,
-                0.060120240,
-                0.120240481,
-                0.180360721
-            ],
-            "components": [
-                [
-                    0.000000000,
-                    0.000000000,
-                    0.000000000
-                ],
-                [
-                    0.019862988,
-                    0.019862988,
-                    0.019862987
-                ],
-                [
-                    0.039813564,
-                    0.039813565,
-                    0.039813563
-                ],
-                [
-                    0.059940387,
-                    0.059940389,
-                    0.059940385
-                ]
-            ]
-        },
-        {
-            "part": "imaginary",
-            "spin": -0.5,
-            "frequencies": [
-                0.000000000,
-                0.060120240,
-                0.120240481,
-                0.180360721
-            ],
-            "components": [
-                [
-                    0.000000000,
-                    0.000000000,
-                    0.000000000
-                ],
-                [
-                    0.019862988,
-                    0.019862988,
-                    0.019862987
-                ],
-                [
-                    0.039813564,
-                    0.039813565,
-                    0.039813563
-                ],
-                [
-                    0.059940387,
-                    0.059940389,
-                    0.059940385
-                ]
-            ]
-        }
-    ]
-}

package/example/properties_directory/non-scalar/file_content.json

@@ -1,8 +0,0 @@
-{
-    "name": "file_content",
-    "basename": "my_json.json",
-    "filetype": "text",
-    "objectData": {
-        "...": "include(../../core/reusable/object_storage_container_data.json)"
-    }
-}

package/example/properties_directory/non-scalar/formation_energy_contributions.json

@@ -1,32 +0,0 @@
-{
-    "name": "formation_energy_contributions",
-    "values": [
-        {
-            "formula": "SiC",
-            "n_atoms": 4,
-            "is_elemental": false,
-            "total_energy": -520.003969643439,
-            "total_energy_per_atom": -130.00099241085975,
-            "precision_value": 8192,
-            "precision_metric": "KPPRA"
-        },
-        {
-            "formula": "Si",
-            "n_atoms": 2,
-            "is_elemental": true,
-            "total_energy": -261.003969643439,
-            "total_energy_per_atom": -130.5019848217195,
-            "precision_value": 8192,
-            "precision_metric": "KPPRA"
-        },
-        {
-            "formula": "C",
-            "n_atoms": 2,
-            "is_elemental": true,
-            "total_energy": -321.003969643439,
-            "total_energy_per_atom": -160.5019848217195,
-            "precision_value": 8000,
-            "precision_metric": "KPPRA"
-        }
-    ]
-}

package/example/properties_directory/non-scalar/hubbard_u.json

@@ -1,24 +0,0 @@
-{
-    "name": "hubbard_u",
-    "units": "eV",
-    "values": [
-        {
-            "id": 1,
-            "atomicSpecies": "Co1",
-            "orbitalName": "3d",
-            "value": 6.7553
-        },
-        {
-            "id": 2,
-            "atomicSpecies": "Co2",
-            "orbitalName": "3d",
-            "value": 6.7553
-        },
-        {
-            "id": 3,
-            "atomicSpecies": "O",
-            "orbitalName": "3p",
-            "value": 2.2438
-        }
-    ]
-}

package/example/properties_directory/non-scalar/hubbard_v.json

@@ -1,22 +0,0 @@
-{
-    "name": "hubbard_v",
-    "units": "eV",
-    "values": [
-        {
-            "id": 1,
-            "atomicSpecies": "Co",
-            "id2": 1,
-            "atomicSpecies2": "Co",
-            "distance": 0.0,
-            "value": 7.7514
-        },
-        {
-            "id": 1,
-            "atomicSpecies": "Co",
-            "id2": 19,
-            "atomicSpecies2": "O",
-            "distance": 3.630748,
-            "value": 0.7573
-        }
-    ]
-}

package/example/properties_directory/non-scalar/hubbard_v_nn.json

@@ -1,24 +0,0 @@
-{
-    "name": "hubbard_v_nn",
-    "units": "eV",
-    "values": [
-        {
-            "id": 1,
-            "atomicSpecies": "Co",
-            "orbitalName": "3d",
-            "id2": 1,
-            "atomicSpecies2": "Co",
-            "orbitalName2": "3d",
-            "value": 7.7514
-        },
-        {
-            "id": 1,
-            "atomicSpecies": "Co",
-            "orbitalName": "3d",
-            "id2": 19,
-            "atomicSpecies2": "O",
-            "orbitalName2": "2p",
-            "value": 0.7573
-        }
-    ]
-}

package/example/properties_directory/non-scalar/phonon_dispersions.json

@@ -1,41 +0,0 @@
-{
-    "name": "phonon_dispersions",
-    "xAxis": {
-        "label": "qpoints",
-        "units": "crystal"
-    },
-    "xDataArray": [
-        [
-            0,
-            0,
-            0
-        ],
-        [
-            0.5,
-            0.05,
-            0.05
-        ]
-    ],
-    "yAxis": {
-        "label": "frequency",
-        "units": "cm-1"
-    },
-    "yDataSeries": [
-        [
-            -6e-06,
-            -6e-06,
-            -5e-06,
-            734.596987,
-            734.618837,
-            734.618837
-        ],
-        [
-            -6.859784,
-            -6.859784,
-            36.443014,
-            730.782803,
-            731.143013,
-            731.143013
-        ]
-    ]
-}

package/example/properties_directory/non-scalar/phonon_dos.json

@@ -1,37 +0,0 @@
-{
-    "name": "phonon_dos",
-    "xAxis": {
-        "label": "frequency",
-        "units": "cm-1"
-    },
-    "xDataArray": [
-        [
-            565.0,
-            566.0,
-            567.0,
-            568.0,
-            569.0,
-            570.0,
-            571.0,
-            572.0,
-            573.0
-        ]
-    ],
-    "yAxis": {
-        "label": "Phonon DOS",
-        "units": "states/cm-1"
-    },
-    "yDataSeries": [
-        [
-            0.0001433,
-            0.00011382,
-            8.7721e-05,
-            6.502e-05,
-            4.5713e-05,
-            2.9799e-05,
-            1.7279e-05,
-            8.1527e-06,
-            2.4197e-06
-        ]
-    ]
-}

package/example/properties_directory/non-scalar/potential_profile.json

@@ -1,32 +0,0 @@
-{
-    "name": "potential_profile",
-    "xAxis": {
-        "label": "z coordinate"
-    },
-    "xDataArray": [
-        -4.89,
-        -4.78,
-        -4.67
-    ],
-    "yAxis": {
-        "label": "energy",
-        "units": "eV"
-    },
-    "yDataSeries": [
-        [
-            -6.5847438,
-            -7.0900648,
-            -7.5601238
-        ],
-        [
-            6.4872255,
-            8.2828137,
-            10.1322914
-        ],
-        [
-            -0.0975183,
-            1.192749,
-            2.5721676
-        ]
-    ]
-}