@mat3ra/esse 2024.3.25-2 → 2024.3.25-4

package/dist/js/schema/properties_directory/non_scalar/stress_tensor.json

@@ -0,0 +1,36 @@
+{
+    "$id": "properties-directory/non-scalar/stress-tensor",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "stress tensor schema",
+    "type": "object",
+    "properties": {
+        "value": {
+            "$schema": "http://json-schema.org/draft-07/schema#",
+            "title": "3 dimensional tensor schema",
+            "type": "array",
+            "minItems": 3,
+            "maxItems": 3,
+            "items": {
+                "$schema": "http://json-schema.org/draft-07/schema#",
+                "title": "array of 3 number elements schema",
+                "type": "array",
+                "minItems": 3,
+                "maxItems": 3,
+                "items": {
+                    "type": "number"
+                }
+            }
+        },
+        "name": {
+            "enum": [
+                "stress_tensor"
+            ]
+        },
+        "units": {
+            "enum": [
+                "kbar",
+                "pa"
+            ]
+        }
+    }
+}

package/dist/js/schema/properties_directory/non_scalar/total_energy_contributions.json

@@ -0,0 +1,271 @@
+{
+    "$id": "properties-directory/non-scalar/total-energy-contributions",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "total energy contributions schema",
+    "type": "object",
+    "properties": {
+        "temperatureEntropy": {
+            "description": "product of temperature and configurational entropy",
+            "type": "object",
+            "$schema": "http://json-schema.org/draft-07/schema#",
+            "title": "scalar schema",
+            "required": [
+                "value"
+            ],
+            "properties": {
+                "name": {
+                    "enum": [
+                        "temperature_entropy"
+                    ]
+                },
+                "value": {
+                    "type": "number"
+                }
+            }
+        },
+        "harrisFoulkes": {
+            "description": "non self-consitent energy based on an input charge density",
+            "type": "object",
+            "$schema": "http://json-schema.org/draft-07/schema#",
+            "title": "scalar schema",
+            "required": [
+                "value"
+            ],
+            "properties": {
+                "name": {
+                    "enum": [
+                        "harris_foulkes"
+                    ]
+                },
+                "value": {
+                    "type": "number"
+                }
+            }
+        },
+        "oneElectron": {
+            "description": "kinetic + pseudopotential energy",
+            "type": "object",
+            "$schema": "http://json-schema.org/draft-07/schema#",
+            "title": "scalar schema",
+            "required": [
+                "value"
+            ],
+            "properties": {
+                "name": {
+                    "enum": [
+                        "one_electron"
+                    ]
+                },
+                "value": {
+                    "type": "number"
+                }
+            }
+        },
+        "hartree": {
+            "description": "energy due to coulomb potential",
+            "type": "object",
+            "$schema": "http://json-schema.org/draft-07/schema#",
+            "title": "scalar schema",
+            "required": [
+                "value"
+            ],
+            "properties": {
+                "name": {
+                    "enum": [
+                        "hartree"
+                    ]
+                },
+                "value": {
+                    "type": "number"
+                }
+            }
+        },
+        "exchange": {
+            "description": "exchange energy",
+            "type": "object",
+            "$schema": "http://json-schema.org/draft-07/schema#",
+            "title": "scalar schema",
+            "required": [
+                "value"
+            ],
+            "properties": {
+                "name": {
+                    "enum": [
+                        "exchange"
+                    ]
+                },
+                "value": {
+                    "type": "number"
+                }
+            }
+        },
+        "exchangeCorrelation": {
+            "description": "exchange and correlation energy per particle",
+            "type": "object",
+            "$schema": "http://json-schema.org/draft-07/schema#",
+            "title": "scalar schema",
+            "required": [
+                "value"
+            ],
+            "properties": {
+                "name": {
+                    "enum": [
+                        "exchange_correlation"
+                    ]
+                },
+                "value": {
+                    "type": "number"
+                }
+            }
+        },
+        "ewald": {
+            "description": "summation of interaction energies at long length scales due to coloumbic interactions",
+            "type": "object",
+            "$schema": "http://json-schema.org/draft-07/schema#",
+            "title": "scalar schema",
+            "required": [
+                "value"
+            ],
+            "properties": {
+                "name": {
+                    "enum": [
+                        "ewald"
+                    ]
+                },
+                "value": {
+                    "type": "number"
+                }
+            }
+        },
+        "alphaZ": {
+            "description": "divergent electrostatic ion interaction in compensating electron gas",
+            "type": "object",
+            "$schema": "http://json-schema.org/draft-07/schema#",
+            "title": "scalar schema",
+            "required": [
+                "value"
+            ],
+            "properties": {
+                "name": {
+                    "enum": [
+                        "alphaZ"
+                    ]
+                },
+                "value": {
+                    "type": "number"
+                }
+            }
+        },
+        "atomicEnergy": {
+            "description": "kinetic energy of wavefunctions in the atomic limit",
+            "type": "object",
+            "$schema": "http://json-schema.org/draft-07/schema#",
+            "title": "scalar schema",
+            "required": [
+                "value"
+            ],
+            "properties": {
+                "name": {
+                    "enum": [
+                        "atomic_energy"
+                    ]
+                },
+                "value": {
+                    "type": "number"
+                }
+            }
+        },
+        "eigenvalues": {
+            "description": "sum of one electron energies of kinetic, electrostatic, and exchange correlation",
+            "type": "object",
+            "$schema": "http://json-schema.org/draft-07/schema#",
+            "title": "scalar schema",
+            "required": [
+                "value"
+            ],
+            "properties": {
+                "name": {
+                    "enum": [
+                        "eigenvalues"
+                    ]
+                },
+                "value": {
+                    "type": "number"
+                }
+            }
+        },
+        "PAWDoubleCounting2": {
+            "description": "double counting correction 2",
+            "type": "object",
+            "$schema": "http://json-schema.org/draft-07/schema#",
+            "title": "scalar schema",
+            "required": [
+                "value"
+            ],
+            "properties": {
+                "name": {
+                    "enum": [
+                        "PAW_double-counting_correction_2"
+                    ]
+                },
+                "value": {
+                    "type": "number"
+                }
+            }
+        },
+        "PAWDoubleCounting3": {
+            "description": "double counting correction 3",
+            "type": "object",
+            "$schema": "http://json-schema.org/draft-07/schema#",
+            "title": "scalar schema",
+            "required": [
+                "value"
+            ],
+            "properties": {
+                "name": {
+                    "enum": [
+                        "PAW_double-counting_correction_3"
+                    ]
+                },
+                "value": {
+                    "type": "number"
+                }
+            }
+        },
+        "hartreeFock": {
+            "description": "hartree-fock contribution",
+            "type": "object",
+            "$schema": "http://json-schema.org/draft-07/schema#",
+            "title": "scalar schema",
+            "required": [
+                "value"
+            ],
+            "properties": {
+                "name": {
+                    "enum": [
+                        "hartree_fock"
+                    ]
+                },
+                "value": {
+                    "type": "number"
+                }
+            }
+        },
+        "name": {
+            "enum": [
+                "total_energy_contributions"
+            ]
+        },
+        "units": {
+            "enum": [
+                "kJ/mol",
+                "eV",
+                "J/mol",
+                "hartree",
+                "cm-1",
+                "rydberg",
+                "eV/atom"
+            ]
+        }
+    }
+}

package/dist/js/schema/properties_directory/non_scalar/vibrational_spectrum.json

@@ -0,0 +1,99 @@
+{
+    "$id": "properties-directory/non-scalar/vibrational-spectrum",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "Vibrational spectrum schema",
+    "type": "object",
+    "required": [
+        "xAxis",
+        "xDataArray",
+        "yAxis",
+        "yDataSeries"
+    ],
+    "properties": {
+        "xAxis": {
+            "type": "object",
+            "$schema": "http://json-schema.org/draft-07/schema#",
+            "title": "axis schema",
+            "required": [
+                "label"
+            ],
+            "properties": {
+                "label": {
+                    "enum": [
+                        "frequency",
+                        "wavenumber"
+                    ],
+                    "description": "label of an axis object",
+                    "type": "string"
+                },
+                "units": {
+                    "enum": [
+                        "cm-1",
+                        "THz",
+                        "meV"
+                    ],
+                    "description": "units for an axis",
+                    "type": "string"
+                }
+            }
+        },
+        "yAxis": {
+            "type": "object",
+            "$schema": "http://json-schema.org/draft-07/schema#",
+            "title": "axis schema",
+            "required": [
+                "label"
+            ],
+            "properties": {
+                "label": {
+                    "enum": [
+                        "Intensity",
+                        "Absorbance",
+                        "Absorption coefficient"
+                    ],
+                    "description": "label of an axis object",
+                    "type": "string"
+                },
+                "units": {
+                    "enum": [
+                        "(debye/angstrom)^2",
+                        "km/mol",
+                        "m/mol",
+                        "a.u."
+                    ],
+                    "description": "units for an axis",
+                    "type": "string"
+                }
+            }
+        },
+        "name": {
+            "enum": [
+                "vibrational_spectrum"
+            ]
+        },
+        "legend": {
+            "description": "Legend of y Axis data series",
+            "minItems": 1,
+            "type": "array"
+        },
+        "xDataArray": {
+            "description": "array containing values of x Axis",
+            "type": "array"
+        },
+        "yDataSeries": {
+            "$schema": "http://json-schema.org/draft-07/schema#",
+            "title": "1 dimension data series schema",
+            "type": "array",
+            "items": {
+                "type": "array",
+                "minItems": 1,
+                "items": {
+                    "type": [
+                        "number",
+                        "string"
+                    ]
+                }
+            }
+        }
+    }
+}

package/dist/js/schema/properties_directory/scalar/electron_affinity.json

@@ -0,0 +1,42 @@
+{
+    "$id": "properties-directory/scalar/electron-affinity",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "electron affinity schema",
+    "type": "object",
+    "required": [
+        "name",
+        "units",
+        "value"
+    ],
+    "properties": {
+        "name": {
+            "enum": [
+                "electron_affinity"
+            ],
+            "type": "string"
+        },
+        "units": {
+            "anyOf": [
+                {
+                    "enum": [
+                        "kJ/mol",
+                        "eV",
+                        "J/mol",
+                        "hartree",
+                        "cm-1",
+                        "rydberg",
+                        "eV/atom"
+                    ]
+                },
+                {
+                    "enum": [
+                        "eV/A^2"
+                    ]
+                }
+            ]
+        },
+        "value": {
+            "type": "number"
+        }
+    }
+}

package/dist/js/schema/properties_directory/scalar/fermi_energy.json

@@ -0,0 +1,42 @@
+{
+    "$id": "properties-directory/scalar/fermi-energy",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "fermi energy schema",
+    "type": "object",
+    "required": [
+        "name",
+        "units",
+        "value"
+    ],
+    "properties": {
+        "name": {
+            "enum": [
+                "fermi_energy"
+            ],
+            "type": "string"
+        },
+        "units": {
+            "anyOf": [
+                {
+                    "enum": [
+                        "kJ/mol",
+                        "eV",
+                        "J/mol",
+                        "hartree",
+                        "cm-1",
+                        "rydberg",
+                        "eV/atom"
+                    ]
+                },
+                {
+                    "enum": [
+                        "eV/A^2"
+                    ]
+                }
+            ]
+        },
+        "value": {
+            "type": "number"
+        }
+    }
+}

package/dist/js/schema/properties_directory/scalar/formation_energy.json

@@ -0,0 +1,42 @@
+{
+    "$id": "properties-directory/scalar/formation-energy",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "formation energy schema",
+    "type": "object",
+    "required": [
+        "name",
+        "units",
+        "value"
+    ],
+    "properties": {
+        "name": {
+            "enum": [
+                "formation_energy"
+            ],
+            "type": "string"
+        },
+        "units": {
+            "anyOf": [
+                {
+                    "enum": [
+                        "kJ/mol",
+                        "eV",
+                        "J/mol",
+                        "hartree",
+                        "cm-1",
+                        "rydberg",
+                        "eV/atom"
+                    ]
+                },
+                {
+                    "enum": [
+                        "eV/A^2"
+                    ]
+                }
+            ]
+        },
+        "value": {
+            "type": "number"
+        }
+    }
+}

package/dist/js/schema/properties_directory/scalar/ionization_potential.json

@@ -0,0 +1,42 @@
+{
+    "$id": "properties-directory/scalar/ionization-potential",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "ionization potential schema",
+    "type": "object",
+    "required": [
+        "name",
+        "units",
+        "value"
+    ],
+    "properties": {
+        "name": {
+            "enum": [
+                "ionization_potential"
+            ],
+            "type": "string"
+        },
+        "units": {
+            "anyOf": [
+                {
+                    "enum": [
+                        "kJ/mol",
+                        "eV",
+                        "J/mol",
+                        "hartree",
+                        "cm-1",
+                        "rydberg",
+                        "eV/atom"
+                    ]
+                },
+                {
+                    "enum": [
+                        "eV/A^2"
+                    ]
+                }
+            ]
+        },
+        "value": {
+            "type": "number"
+        }
+    }
+}

package/dist/js/schema/properties_directory/scalar/pressure.json

@@ -0,0 +1,26 @@
+{
+    "$id": "properties-directory/scalar/pressure",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "pressure",
+    "description": "average pressure in unit cell",
+    "type": "object",
+    "required": [
+        "value"
+    ],
+    "properties": {
+        "name": {
+            "enum": [
+                "pressure"
+            ]
+        },
+        "units": {
+            "enum": [
+                "kbar",
+                "pa"
+            ]
+        },
+        "value": {
+            "type": "number"
+        }
+    }
+}

package/dist/js/schema/properties_directory/scalar/reaction_energy_barrier.json

@@ -0,0 +1,42 @@
+{
+    "$id": "properties-directory/scalar/reaction-energy-barrier",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "reaction energy barrier schema",
+    "type": "object",
+    "required": [
+        "name",
+        "units",
+        "value"
+    ],
+    "properties": {
+        "name": {
+            "enum": [
+                "reaction_energy_barrier"
+            ],
+            "type": "string"
+        },
+        "units": {
+            "anyOf": [
+                {
+                    "enum": [
+                        "kJ/mol",
+                        "eV",
+                        "J/mol",
+                        "hartree",
+                        "cm-1",
+                        "rydberg",
+                        "eV/atom"
+                    ]
+                },
+                {
+                    "enum": [
+                        "eV/A^2"
+                    ]
+                }
+            ]
+        },
+        "value": {
+            "type": "number"
+        }
+    }
+}

package/dist/js/schema/properties_directory/scalar/surface_energy.json

@@ -0,0 +1,42 @@
+{
+    "$id": "properties-directory/scalar/surface-energy",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "surface energy schema",
+    "type": "object",
+    "required": [
+        "name",
+        "units",
+        "value"
+    ],
+    "properties": {
+        "name": {
+            "enum": [
+                "surface_energy"
+            ],
+            "type": "string"
+        },
+        "units": {
+            "anyOf": [
+                {
+                    "enum": [
+                        "kJ/mol",
+                        "eV",
+                        "J/mol",
+                        "hartree",
+                        "cm-1",
+                        "rydberg",
+                        "eV/atom"
+                    ]
+                },
+                {
+                    "enum": [
+                        "eV/A^2"
+                    ]
+                }
+            ]
+        },
+        "value": {
+            "type": "number"
+        }
+    }
+}