npm - @mat3ra/esse - Versions diffs - 2026.8.17-0 → 2026.8.18-1 - Mend

@mat3ra/esse 2026.8.17-0 → 2026.8.18-1

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.

Files changed (851) hide show

package/example/properties_directory/non-scalar/reaction_energy_profile.json DELETED Viewed

@@ -1,30 +0,0 @@
-{
-    "name": "reaction_energy_profile",
-    "xAxis": {
-        "label": "reaction coordinate"
-    },
-    "xDataArray": [
-        0.0,
-        0.1932731666,
-        0.3596118308,
-        0.4999998753,
-        0.640387977,
-        0.8067267116,
-        1.0
-    ],
-    "yAxis": {
-        "label": "energy",
-        "units": "eV"
-    },
-    "yDataSeries": [
-        [
-            0.0,
-            0.0336637211,
-            0.1282952413,
-            0.2032895454,
-            0.1282953846,
-            0.0336637671,
-            -5.3e-09
-        ]
-    ]
-}

package/example/properties_directory/non-scalar/stress_tensor.json DELETED Viewed

@@ -1,21 +0,0 @@
-{
-    "name": "stress_tensor",
-    "units": "kbar",
-    "value": [
-        [
-            3,
-            0,
-            0
-        ],
-        [
-            0,
-            3,
-            0
-        ],
-        [
-            0,
-            0,
-            3
-        ]
-    ]
-}

package/example/properties_directory/non-scalar/total_energy_contributions.json DELETED Viewed

@@ -1,44 +0,0 @@
-{
-    "PAWDoubleCounting2": {
-        "name": "PAW_double-counting_correction_2",
-        "value": 12658.30538857
-    },
-    "PAWDoubleCounting3": {
-        "name": "PAW_double-counting_correction_3",
-        "value": -12074.85364512
-    },
-    "alphaZ": {
-        "name": "alphaZ",
-        "value": 1056.91493097
-    },
-    "atomicEnergy": {
-        "name": "atomic_energy",
-        "value": 15740.5725788
-    },
-    "eigenvalues": {
-        "name": "eigenvalues",
-        "value": -577.80127102
-    },
-    "ewald": {
-        "name": "ewald",
-        "value": 128376.45871064
-    },
-    "exchange": {
-        "name": "exchange",
-        "value": 0
-    },
-    "exchangeCorrelation": {
-        "name": "exchange_correlation",
-        "value": 41.63693035
-    },
-    "hartree": {
-        "name": "hartree",
-        "value": -145344.66902862
-    },
-    "name": "total_energy_contributions",
-    "temperatureEntropy": {
-        "name": "temperature_entropy",
-        "value": -0.00032545
-    },
-    "units": "eV"
-}

package/example/properties_directory/non-scalar/vibrational_spectrum.json DELETED Viewed

@@ -1,25 +0,0 @@
-{
-    "name": "vibrational_spectrum",
-    "xAxis": {
-        "label": "wavenumber",
-        "units": "cm-1"
-    },
-    "xDataArray": [
-        [
-            1625.972,
-            3631.832,
-            3735.535
-        ]
-    ],
-    "yAxis": {
-        "label": "Absorption coefficient",
-        "units": "km/mol"
-    },
-    "yDataSeries": [
-        [
-            46.681,
-            1.139,
-            14.281
-        ]
-    ]
-}

package/example/properties_directory/non-scalar/wavefunction_amplitude.json DELETED Viewed

@@ -1,41 +0,0 @@
-{
-    "yDataSeries": [
-        [
-            0.0,
-            0.1,
-            0.3,
-            0.5,
-            0.7,
-            0.9,
-            1.0,
-            0.9,
-            0.7,
-            0.5,
-            0.3,
-            0.1,
-            0.0
-        ]
-    ],
-    "yAxis": {
-        "label": "amplitude"
-    },
-    "xDataArray": [
-        -6.0,
-        -5.0,
-        -4.0,
-        -3.0,
-        -2.0,
-        -1.0,
-        0.0,
-        1.0,
-        2.0,
-        3.0,
-        4.0,
-        5.0,
-        6.0
-    ],
-    "xAxis": {
-        "label": "coordinate"
-    },
-    "name": "wavefunction_amplitude"
-}

package/example/properties_directory/scalar/defect_formation_energy.json DELETED Viewed

@@ -1,5 +0,0 @@
-{
-    "name": "defect_formation_energy",
-    "units": "eV",
-    "value": 3.5
-}

package/example/properties_directory/scalar/electron_affinity.json DELETED Viewed

@@ -1,5 +0,0 @@
-{
-    "name": "electron_affinity",
-    "units": "eV",
-    "value": 2.5
-}

package/example/properties_directory/scalar/fermi_energy.json DELETED Viewed

@@ -1,5 +0,0 @@
-{
-    "name": "fermi_energy",
-    "units": "eV",
-    "value": -1.2
-}

package/example/properties_directory/scalar/formation_energy.json DELETED Viewed

@@ -1,5 +0,0 @@
-{
-    "name": "formation_energy",
-    "units": "eV",
-    "value": -123.43573079
-}

package/example/properties_directory/scalar/interfacial_energy.json DELETED Viewed

@@ -1,5 +0,0 @@
-{
-    "name": "interfacial_energy",
-    "units": "eV/A^2",
-    "value": 0.02
-}

package/example/properties_directory/scalar/ionization_potential.json DELETED Viewed

@@ -1,5 +0,0 @@
-{
-    "name": "ionization_potential",
-    "units": "eV",
-    "value": 14.0
-}

package/example/properties_directory/scalar/pressure.json DELETED Viewed

@@ -1,5 +0,0 @@
-{
-    "name": "pressure",
-    "units": "kbar",
-    "value": -27.345
-}

package/example/properties_directory/scalar/reaction_energy_barrier.json DELETED Viewed

@@ -1,5 +0,0 @@
-{
-    "name": "reaction_energy_barrier",
-    "units": "eV",
-    "value": -123.43573079
-}

package/example/properties_directory/scalar/surface_energy.json DELETED Viewed

@@ -1,5 +0,0 @@
-{
-    "name": "surface_energy",
-    "units": "eV/A^2",
-    "value": 0.02
-}

package/example/properties_directory/scalar/thermal_correction_to_energy.json DELETED Viewed

@@ -1,5 +0,0 @@
-{
-    "name": "thermal_correction_to_energy",
-    "units": "kcal/mol",
-    "value": 15.033
-}

package/example/properties_directory/scalar/thermal_correction_to_enthalpy.json DELETED Viewed

@@ -1,5 +0,0 @@
-{
-    "name": "thermal_correction_to_enthalpy",
-    "units": "kcal/mol",
-    "value": 15.626
-}

package/example/properties_directory/scalar/total_energy.json DELETED Viewed

@@ -1,5 +0,0 @@
-{
-    "name": "total_energy",
-    "units": "eV",
-    "value": -123.43573079
-}

package/example/properties_directory/scalar/total_force.json DELETED Viewed

@@ -1,5 +0,0 @@
-{
-    "name": "total_force",
-    "units": "eV/angstrom",
-    "value": 1e-06
-}

package/example/properties_directory/scalar/valence_band_offset.json DELETED Viewed

@@ -1,5 +0,0 @@
-{
-    "name": "valence_band_offset",
-    "units": "eV",
-    "value": 0.245
-}

package/example/properties_directory/scalar/zero_point_energy.json DELETED Viewed

@@ -1,5 +0,0 @@
-{
-    "name": "zero_point_energy",
-    "units": "eV",
-    "value": -123.43573079
-}

package/example/properties_directory/structural/atomic_forces.json DELETED Viewed

@@ -1,22 +0,0 @@
-{
-    "name": "atomic_forces",
-    "units": "eV/bohr",
-    "values": [
-        {
-            "id": 1,
-            "value": [
-                -3.9e-07,
-                -2.4e-07,
-                0.0
-            ]
-        },
-        {
-            "id": 2,
-            "value": [
-                3.9e-07,
-                2.4e-07,
-                0.0
-            ]
-        }
-    ]
-}

package/example/properties_directory/structural/basis/atomic_constraints_property.json DELETED Viewed

@@ -1,21 +0,0 @@
-{
-    "name": "atomic_constraints",
-    "values": [
-        {
-            "id": 1,
-            "value": [
-                true,
-                false,
-                true
-            ]
-        },
-        {
-            "id": 2,
-            "value": [
-                false,
-                false,
-                true
-            ]
-        }
-    ]
-}

package/example/properties_directory/structural/basis/atomic_coordinate.json DELETED Viewed

@@ -1,8 +0,0 @@
-{
-    "id": 1,
-    "value": [
-        0,
-        0,
-        0
-    ]
-}

package/example/properties_directory/structural/basis/atomic_coordinates.json DELETED Viewed

@@ -1,18 +0,0 @@
-[
-    {
-        "id": 1,
-        "value": [
-            0,
-            0,
-            0
-        ]
-    },
-    {
-        "id": 2,
-        "value": [
-            0.25,
-            0.25,
-            0.25
-        ]
-    }
-]

package/example/properties_directory/structural/basis/atomic_element.json DELETED Viewed

@@ -1,4 +0,0 @@
-{
-    "id": 1,
-    "value": "Si"
-}

package/example/properties_directory/structural/basis/atomic_elements.json DELETED Viewed

@@ -1,10 +0,0 @@
-[
-    {
-        "id": 0,
-        "value": "Si"
-    },
-    {
-        "id": 1,
-        "value": "Si"
-    }
-]

package/example/properties_directory/structural/basis/atomic_label.json DELETED Viewed

@@ -1,4 +0,0 @@
-{
-    "id": 0,
-    "value": 3
-}

package/example/properties_directory/structural/basis/atomic_labels.json DELETED Viewed

@@ -1,10 +0,0 @@
-[
-    {
-        "id": 0,
-        "value": "1"
-    },
-    {
-        "id": 1,
-        "value": 2
-    }
-]

package/example/properties_directory/structural/basis/bonds.json DELETED Viewed

@@ -1,24 +0,0 @@
-[
-    {
-        "atomPair": [
-            {
-                "id": 1
-            },
-            {
-                "id": 2
-            }
-        ],
-        "bondType": "single"
-    },
-    {
-        "atomPair": [
-            {
-                "id": 3
-            },
-            {
-                "id": 4
-            }
-        ],
-        "bondType": "double"
-    }
-]

package/example/properties_directory/structural/basis.json DELETED Viewed

@@ -1,19 +0,0 @@
-{
-    "bonds": [
-        {
-            "...": "include(basis/bonds.json)"
-        }
-    ],
-    "coordinates": [
-        {
-            "...": "include(basis/atomic_coordinate.json)"
-        }
-    ],
-    "elements": [
-        {
-            "...": "include(basis/atomic_element.json)"
-        }
-    ],
-    "name": "basis",
-    "units": "crystal"
-}

package/example/properties_directory/structural/density.json DELETED Viewed

@@ -1,5 +0,0 @@
-{
-    "name": "density",
-    "units": "g/cm^3",
-    "value": 2.33
-}

package/example/properties_directory/structural/elemental_ratio.json DELETED Viewed

@@ -1,5 +0,0 @@
-{
-    "element": "Si",
-    "name": "elemental_ratio",
-    "value": 0.71
-}

package/example/properties_directory/structural/inchi.json DELETED Viewed

@@ -1,4 +0,0 @@
-{
-    "name": "inchi",
-    "value": "1S/C6H6/c1-2-4-6-5-3-1/h1-6H"
-}

package/example/properties_directory/structural/inchi_key.json DELETED Viewed

@@ -1,4 +0,0 @@
-{
-    "name": "inchi_key",
-    "value": "UHOVQNZJYSORNB-UHFFFAOYSA-N"
-}

package/example/properties_directory/structural/lattice/vectors.json DELETED Viewed

@@ -1,19 +0,0 @@
-{
-    "a": [
-        5.0,
-        0.000121312,
-        0.000131415
-    ],
-    "alat": 1.0,
-    "b": [
-        0.000121312,
-        5.0,
-        0.000121314
-    ],
-    "c": [
-        0.000121313,
-        0.000121312,
-        5.0
-    ],
-    "units": "angstrom"
-}

package/example/properties_directory/structural/lattice.json DELETED Viewed

@@ -1,17 +0,0 @@
-{
-    "name": "lattice",
-    "a": 5.14,
-    "alpha": 90.0,
-    "b": 5.14,
-    "beta": 90.0,
-    "c": 5.14,
-    "gamma": 90.0,
-    "type": "CUB",
-    "units": {
-        "angle": "degree",
-        "length": "angstrom"
-    },
-    "vectors": {
-        "...": "include(lattice/vectors.json)"
-    }
-}

package/example/properties_directory/structural/magnetic_moments.json DELETED Viewed

@@ -1,22 +0,0 @@
-{
-    "name": "magnetic_moments",
-    "units": "uB",
-    "values": [
-        {
-            "id": 1,
-            "value": [
-                0.0,
-                0.0,
-                1.235
-            ]
-        },
-        {
-            "id": 2,
-            "value": [
-                0.0,
-                0.0,
-                -1.235
-            ]
-        }
-    ]
-}

package/example/properties_directory/structural/molecular_pattern.json DELETED Viewed

@@ -1,71 +0,0 @@
-[
-    {
-        "SMARTS": "[O&D1]-C(=O)[#6X3]",
-        "atoms": [
-            {
-                "id": 1,
-                "isConnector": false
-            },
-            {
-                "id": 2,
-                "isConnector": false
-            },
-            {
-                "id": 3,
-                "isConnector": false
-            },
-            {
-                "id": 4,
-                "isConnector": true
-            }
-        ],
-        "name": "functional_group"
-    },
-    {
-        "atoms": [
-            {
-                "id": 1,
-                "isConnector": true
-            },
-            {
-                "id": 2,
-                "isConnector": false
-            },
-            {
-                "id": 3,
-                "isConnector": true
-            }
-        ],
-        "name": "special_bond"
-    },
-    {
-        "atoms": [
-            {
-                "id": 1,
-                "isConnector": false
-            },
-            {
-                "id": 2,
-                "isConnector": false
-            },
-            {
-                "id": 3,
-                "isConnector": false
-            },
-            {
-                "id": 4,
-                "isConnector": false
-            },
-            {
-                "id": 5,
-                "isConnector": false
-            },
-            {
-                "id": 6,
-                "isConnector": true
-            }
-        ],
-        "isAromatic": true,
-        "name": "ring"
-    }
-]

package/example/properties_directory/structural/p-norm.json DELETED Viewed

@@ -1,5 +0,0 @@
-{
-    "degree": 10,
-    "name": "p-norm",
-    "value": 0.71
-}

package/example/properties_directory/structural/symmetry.json DELETED Viewed

@@ -1,9 +0,0 @@
-{
-    "name": "symmetry",
-    "pointGroupSymbol": "C2v",
-    "spaceGroupSymbol": "Fd-3m",
-    "tolerance": {
-        "units": "angstrom",
-        "value": 0.3
-    }
-}

package/example/properties_directory/structural/volume.json DELETED Viewed

@@ -1,5 +0,0 @@
-{
-    "name": "volume",
-    "units": "angstrom^3",
-    "value": 131.1
-}

package/example/properties_directory/workflow/convergence/electronic.json DELETED Viewed

@@ -1,16 +0,0 @@
-{
-    "name": "convergence_electronic",
-    "data": [
-        [
-            -123.45678,
-            -12.345678,
-            -1.2345678,
-            -0.1234567,
-            -0.0123456,
-            -0.0012345,
-            -0.0001234
-        ]
-    ],
-    "tolerance": 0.001,
-    "units": "Ry"
-}

package/example/properties_directory/workflow/convergence/ionic.json DELETED Viewed

@@ -1,21 +0,0 @@
-{
-    "name": "convergence_ionic",
-    "data": [
-        {
-            "electronic": {
-                "data": [
-                    0.10303193,
-                    0.04365779,
-                    0.00051472,
-                    7.496e-05,
-                    3.09e-06,
-                    5.6e-07
-                ],
-                "units": "eV"
-            },
-            "energy": -123.45678
-        }
-    ],
-    "tolerance": 0.001,
-    "units": "eV"
-}

package/example/properties_directory/workflow/convergence/kpoint.json DELETED Viewed

@@ -1,22 +0,0 @@
-{
-    "data": [
-        {
-            "grid": {
-                "dimensions": [
-                    1,
-                    1,
-                    1
-                ],
-                "shifts": [
-                    0,
-                    0,
-                    0
-                ]
-            },
-            "value": "-123.45678"
-        }
-    ],
-    "property": "total_energy",
-    "tolerance": 0.001,
-    "units": "eV"
-}