@mat3ra/esse 2025.1.27-0 → 2025.4.11-0

package/dist/js/types.d.ts

@@ -56,23 +56,7 @@ export interface NISTJARVISDbEntrySchema {
          * @minItems 3
          * @maxItems 3
          */
-        lattice_mat?: [
-            [
-                number,
-                number,
-                number
-            ],
-            [
-                number,
-                number,
-                number
-            ],
-            [
-                number,
-                number,
-                number
-            ]
-        ];
+        lattice_mat?: [[number, number, number], [number, number, number], [number, number, number]];
         /**
          * Atomic coordinates for each atom in the unit cell
          *
@@ -1621,23 +1605,7 @@ export interface DimensionalGridSchema {
  * @minItems 3
  * @maxItems 3
  */
-export type DimensionalTensorSchema = [
-    [
-        number,
-        number,
-        number
-    ],
-    [
-        number,
-        number,
-        number
-    ],
-    [
-        number,
-        number,
-        number
-    ]
-];
+export type DimensionalTensorSchema = [[number, number, number], [number, number, number], [number, number, number]];
 /** Schema dist/js/schema/core/abstract/3d_vector_basis.json */
 export interface DimensionalVectorBasis {
     /**
@@ -1744,6 +1712,8 @@ export interface GroupInfoSchemaForNodesInAGraph {
 }
 /** Schema dist/js/schema/core/primitive/integer_one_or_zero.json */
 export type IntegerOneOrZero = number;
+/** Schema dist/js/schema/core/primitive/integer_positive_single_digit.json */
+export type IntegerPositiveSingleDigit = number;
 /** Schema dist/js/schema/core/primitive/linked_list/base_node.json */
 export interface BasicNodeSchemaLinkedList {
     /**
@@ -2809,8 +2779,42 @@ export interface ObjectStorageContainerData {
      */
     TIMESTAMP?: string;
 }
+/** Schema dist/js/schema/definitions/constants.json */
+/**
+ * Fundamental physical constants, 2022 NIST CODATA (https://doi.org/10.48550/arXiv.2409.03787)
+ */
+export interface FundamentalConstants {
+    /**
+     * speed of light in vacuum, "units": "m/s"
+     */
+    c: number;
+    /**
+     * Planck constant, "units": "J s"
+     */
+    h: number;
+    /**
+     * elementary charge, "units": "C"
+     */
+    e: number;
+    /**
+     * Newtonian constant of gravitation, "units": "m^3/kg/s^2"
+     */
+    G: number;
+    /**
+     * electron mass "units": "kg"
+     */
+    me: number;
+    /**
+     * vacuum permittivity, "units": "F/m"
+     */
+    eps0: number;
+    /**
+     * vacuum permeability, "units": "N/A^2"
+     */
+    mu0: number;
+}
 /** Schema dist/js/schema/definitions/units.json */
-export interface DefinitionsUnits {
+export interface AllUnitsDefinitions {
     [k: string]: unknown;
 }
 /** Schema dist/js/schema/element.json */
@@ -2824,7 +2828,7 @@ export interface ElementSchema {
      */
     properties?: ({
         name?: "atomic_radius";
-        units?: "km" | "m" | "pm" | "nm" | "angstrom" | "a.u." | "bohr" | "fractional" | "crystal" | "cartesian" | "alat";
+        units?: "km" | "m" | "cm" | "mm" | "um" | "nm" | "angstrom" | "a.u." | "bohr" | "pm";
         value: number;
     } | {
         name?: "electronegativity";
@@ -6125,51 +6129,23 @@ export interface MaterialSchema {
             occurrence?: number;
             oxidationState?: number;
         }[];
-        /**
-         * Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.
-         */
-        labels?: {
-            id?: number;
-            value?: number;
-        }[];
         coordinates: {
             id?: number;
             value?: [number, number, number] | [boolean, boolean, boolean];
         }[];
-        name?: string;
-        units?: string;
-        bonds?: {
-            /**
-             * indices of the two connected atoms
-             *
-             * @minItems 2
-             * @maxItems 2
-             */
-            atomPair?: [
-                {
-                    /**
-                     * integer id of this entry
-                     */
-                    id?: number;
-                },
-                {
-                    /**
-                     * integer id of this entry
-                     */
-                    id?: number;
-                }
-            ];
-            bondType?: "single" | "double" | "triple" | "quadruple" | "aromatic" | "tautomeric" | "dative" | "other";
+        units?: "crystal" | "cartesian";
+        labels?: {
+            id?: number;
+            value?: number;
         }[];
     };
     lattice: {
-        name?: "lattice";
         vectors?: {
             /**
              * lattice parameter for fractional coordinates
              */
             alat?: number;
-            units?: "km" | "m" | "pm" | "nm" | "angstrom" | "a.u." | "bohr" | "fractional" | "crystal" | "cartesian" | "alat";
+            units?: "km" | "m" | "cm" | "mm" | "um" | "nm" | "angstrom" | "a.u." | "bohr" | "pm";
             /**
              * @minItems 3
              * @maxItems 3
@@ -15425,7 +15401,7 @@ export interface ElectronicConfigurationSchema {
  */
 export interface AtomicRadius {
     name?: "atomic_radius";
-    units?: "km" | "m" | "pm" | "nm" | "angstrom" | "a.u." | "bohr" | "fractional" | "crystal" | "cartesian" | "alat";
+    units?: "km" | "m" | "cm" | "mm" | "um" | "nm" | "angstrom" | "a.u." | "bohr" | "pm";
     value: number;
 }
 /** Schema dist/js/schema/properties_directory/elemental/electronegativity.json */
@@ -15455,7 +15431,7 @@ export interface AveragePotentialProfileSchema {
         /**
          * units for an axis
          */
-        units?: "km" | "m" | "pm" | "nm" | "angstrom" | "a.u." | "bohr" | "fractional" | "crystal" | "cartesian" | "alat";
+        units?: "km" | "m" | "cm" | "mm" | "um" | "nm" | "angstrom" | "a.u." | "bohr" | "pm";
     };
     yAxis: {
         /**
@@ -15534,7 +15510,7 @@ export interface BandStructureSchema {
         /**
          * units for an axis
          */
-        units?: "km" | "m" | "pm" | "nm" | "angstrom" | "a.u." | "bohr" | "fractional" | "crystal" | "cartesian" | "alat";
+        units?: "crystal" | "cartesian";
     };
     yAxis: {
         /**
@@ -15839,7 +15815,7 @@ export interface PhononBandStructureSchema {
         /**
          * units for an axis
          */
-        units?: "km" | "m" | "pm" | "nm" | "angstrom" | "a.u." | "bohr" | "fractional" | "crystal" | "cartesian" | "alat";
+        units?: "crystal" | "cartesian";
     };
     yAxis: {
         /**
@@ -16232,7 +16208,7 @@ export interface AtomicCoordinates {
         id?: number;
         value?: [number, number, number] | [boolean, boolean, boolean];
     }[];
-    units?: "km" | "m" | "pm" | "nm" | "angstrom" | "a.u." | "bohr" | "fractional" | "crystal" | "cartesian" | "alat";
+    units?: "km" | "m" | "cm" | "mm" | "um" | "nm" | "angstrom" | "a.u." | "bohr" | "pm";
 }
 /** Schema dist/js/schema/properties_directory/structural/basis/atomic_element.json */
 /**
@@ -16247,6 +16223,14 @@ export interface AtomicElements {
     occurrence?: number;
     oxidationState?: number;
 }
+/** Schema dist/js/schema/properties_directory/structural/basis/atomic_label.json */
+/**
+ * Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.
+ */
+export interface AtomicLabel {
+    id?: number;
+    value?: number;
+}
 /** Schema dist/js/schema/properties_directory/structural/basis/bonds.json */
 export type BondsSchema = {
     /**
@@ -16282,41 +16266,14 @@ export interface BasisSchema {
         occurrence?: number;
         oxidationState?: number;
     }[];
-    /**
-     * Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.
-     */
-    labels?: {
-        id?: number;
-        value?: number;
-    }[];
     coordinates: {
         id?: number;
         value?: [number, number, number] | [boolean, boolean, boolean];
     }[];
-    name?: string;
-    units?: string;
-    bonds?: {
-        /**
-         * indices of the two connected atoms
-         *
-         * @minItems 2
-         * @maxItems 2
-         */
-        atomPair?: [
-            {
-                /**
-                 * integer id of this entry
-                 */
-                id?: number;
-            },
-            {
-                /**
-                 * integer id of this entry
-                 */
-                id?: number;
-            }
-        ];
-        bondType?: "single" | "double" | "triple" | "quadruple" | "aromatic" | "tautomeric" | "dative" | "other";
+    units?: "crystal" | "cartesian";
+    labels?: {
+        id?: number;
+        value?: number;
     }[];
 }
 /** Schema dist/js/schema/properties_directory/structural/density.json */
@@ -16385,7 +16342,7 @@ export interface LatticeExplicitUnit {
      * lattice parameter for fractional coordinates
      */
     alat?: number;
-    units?: "km" | "m" | "pm" | "nm" | "angstrom" | "a.u." | "bohr" | "fractional" | "crystal" | "cartesian" | "alat";
+    units?: "km" | "m" | "cm" | "mm" | "um" | "nm" | "angstrom" | "a.u." | "bohr" | "pm";
     /**
      * @minItems 3
      * @maxItems 3
@@ -16403,18 +16360,17 @@ export interface LatticeExplicitUnit {
     c: [number, number, number];
 }
 /** Schema dist/js/schema/properties_directory/structural/lattice/type_enum.json */
-export type LatticeTypeSchema = "CUB" | "BCC" | "FCC" | "TET" | "MCL" | "ORC" | "ORCC" | "ORCF" | "ORCI" | "HEX" | "BCT" | "TRI" | "MCLC" | "RHL";
+export type LatticeTypeEnum = "CUB" | "BCC" | "FCC" | "TET" | "MCL" | "ORC" | "ORCC" | "ORCF" | "ORCI" | "HEX" | "BCT" | "TRI" | "MCLC" | "RHL";
 /** Schema dist/js/schema/properties_directory/structural/lattice/type_extended_enum.json */
-export type LatticeTypeExtendedSchema = "BCC" | "BCT-1" | "BCT-2" | "CUB" | "FCC" | "HEX" | "MCL" | "MCLC-1" | "MCLC-2" | "MCLC-3" | "MCLC-4" | "MCLC-5" | "ORC" | "ORCC" | "ORCF-1" | "ORCF-2" | "ORCF-3" | "ORCI" | "RHL-1" | "RHL-2" | "TET" | "TRI_1a" | "TRI_2a" | "TRI_1b";
+export type LatticeTypeExtendedEnum = "BCC" | "BCT-1" | "BCT-2" | "CUB" | "FCC" | "HEX" | "MCL" | "MCLC-1" | "MCLC-2" | "MCLC-3" | "MCLC-4" | "MCLC-5" | "ORC" | "ORCC" | "ORCF-1" | "ORCF-2" | "ORCF-3" | "ORCI" | "RHL-1" | "RHL-2" | "TET" | "TRI_1a" | "TRI_1b" | "TRI_2a" | "TRI_2b";
 /** Schema dist/js/schema/properties_directory/structural/lattice.json */
 export interface LatticeSchema {
-    name?: "lattice";
     vectors?: {
         /**
          * lattice parameter for fractional coordinates
          */
         alat?: number;
-        units?: "km" | "m" | "pm" | "nm" | "angstrom" | "a.u." | "bohr" | "fractional" | "crystal" | "cartesian" | "alat";
+        units?: "km" | "m" | "cm" | "mm" | "um" | "nm" | "angstrom" | "a.u." | "bohr" | "pm";
         /**
          * @minItems 3
          * @maxItems 3

package/package.json

@@ -1,6 +1,6 @@
 {
     "name": "@mat3ra/esse",
-    "version": "2025.1.27-0",
+    "version": "2025.4.11-0",
     "description": "Mat3ra's Excellent Source of Schemas and Examples (ESSE) for Digital Materials R&D",
     "scripts": {
         "transpile": "tsc -p tsconfig-transpile.json",

package/schema/core/primitive/integer_positive_single_digit.json

@@ -0,0 +1,8 @@
+{
+    "$id": "core/primitive/integer-positive-single-digit",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "integer positive single digit",
+    "type": "integer",
+    "minimum": 1,
+    "maximum": 9
+}

package/schema/definitions/constants.json

@@ -0,0 +1,52 @@
+{
+    "$id": "definitions/constants",
+    "title": "fundamental constants",
+    "description": "Fundamental physical constants, 2022 NIST CODATA (https://doi.org/10.48550/arXiv.2409.03787)",
+    "type": "object",
+    "properties": {
+        "c": {
+            "description": "speed of light in vacuum, \"units\": \"m/s\"",
+            "type": "number",
+            "default": 299792458.0
+        },
+        "h": {
+            "description": "Planck constant, \"units\": \"J s\"",
+            "type": "number",
+            "default": 6.62607015e-34
+        },
+        "e": {
+            "description": "elementary charge, \"units\": \"C\"",
+            "type": "number",
+            "default": 1.602176634e-19
+        },
+        "G": {
+            "description": "Newtonian constant of gravitation, \"units\": \"m^3/kg/s^2\"",
+            "type": "number",
+            "default": 6.6743015e-11
+        },
+        "me": {
+            "description": "electron mass \"units\": \"kg\"",
+            "type": "number",
+            "default": 9.109383713928e-31
+        },
+        "eps0": {
+            "description": "vacuum permittivity, \"units\": \"F/m\"",
+            "type": "number",
+            "default": 8.854187818814e-12
+        },
+        "mu0": {
+            "description": "vacuum permeability, \"units\": \"N/A^2\"",
+            "type": "number",
+            "default": 1.2566370612720e-6
+        }
+    },
+    "required": [
+        "c",
+        "h",
+        "e",
+        "G",
+        "me",
+        "eps0",
+        "mu0"
+    ]
+}

package/schema/definitions/units.json

@@ -1,20 +1,48 @@
 {
     "$id": "definitions/units",
+    "title": "all units definitions",
+    "angle": {
+        "enum": [
+            "degree",
+            "radian"
+        ],
+        "default": "degree"
+    },
+    "coordinates_basis": {
+        "enum": [
+            "crystal",
+            "cartesian"
+        ],
+        "default": "crystal"
+    },
+    "coordinates_lattice_reciprocal": {
+        "enum": [
+            "crystal",
+            "cartesian"
+        ],
+        "default": "crystal"
+    },
     "length": {
         "enum": [
             "km",
             "m",
-            "pm",
+            "cm",
+            "mm",
+            "um",
             "nm",
             "angstrom",
             "a.u.",
             "bohr",
-            "fractional",
-            "crystal",
-            "cartesian",
-            "alat"
+            "pm"
         ]
     },
+    "length_atomic": {
+        "enum": [
+            "angstrom",
+            "bohr"
+        ],
+        "default": "angstrom"
+    },
     "energy": {
         "enum": [
             "kJ/mol",
@@ -26,6 +54,14 @@
             "eV/atom"
         ]
     },
+    "energy_atomic": {
+        "enum": [
+            "eV",
+            "hartree",
+            "rydberg"
+        ],
+        "default": "eV"
+    },
     "surface_energy": {
         "enum": [
             "eV/A^2"

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

@@ -18,7 +18,7 @@
                     ]
                 },
                 "units": {
-                    "$ref": "../../definitions/units.json#/length"
+                    "$ref": "../../definitions/units.json#/coordinates_lattice_reciprocal"
                 }
             }
         },

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

@@ -18,7 +18,7 @@
                     ]
                 },
                 "units": {
-                    "$ref": "../../definitions/units.json#/length"
+                    "$ref": "../../definitions/units.json#/coordinates_lattice_reciprocal"
                 }
             }
         },

package/schema/properties_directory/structural/basis/atomic_label.json

@@ -0,0 +1,15 @@
+{
+    "$id": "properties-directory/structural/basis/atomic-label",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "atomic label",
+    "description": "Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.",
+    "type": "object",
+    "properties": {
+        "id": {
+            "type": "number"
+        },
+        "value": {
+            "$ref": "../../../core/primitive/integer_positive_single_digit.json"
+        }
+    }
+}

package/schema/properties_directory/structural/basis.json

@@ -10,34 +10,26 @@
                 "$ref": "basis/atomic_element.json"
             }
         },
-        "labels": {
-            "description": "Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.",
-            "type": "array",
-            "items": {
-                "properties": {
-                    "id": {
-                        "type": "number"
-                    },
-                    "value": {
-                        "type": "number"
-                    }
-                }
-            }
-        },
         "coordinates": {
             "type": "array",
             "items": {
                 "$ref": "basis/atomic_coordinate.json"
             }
         },
-        "name": {
-            "type": "string"
-        },
         "units": {
-            "type": "string"
+            "type": "string",
+            "enum": [
+                "crystal",
+                "cartesian"
+            ],
+            "default": "crystal"
         },
-        "bonds": {
-            "$ref": "basis/bonds.json"
+        "labels": {
+            "type": "array",
+            "items": {
+                "$ref": "basis/atomic_label.json"
+            },
+            "default": []
         }
     },
     "required": [

package/schema/properties_directory/structural/lattice/lattice_bravais.json

@@ -14,22 +14,19 @@
             "$ref": "type_enum.json"
         },
         "units": {
+            "title": "Lattice units schema",
             "type": "object",
             "properties": {
                 "length": {
-                    "type": "string",
-                    "enum": [
-                        "angstrom",
-                        "bohr"
-                    ]
+                    "$ref": "../../../definitions/units.json#/length_atomic"
                 },
                 "angle": {
-                    "type": "string",
-                    "enum": [
-                        "degree",
-                        "radian"
-                    ]
+                    "$ref": "../../../definitions/units.json#/angle"
                 }
+            },
+            "default": {
+                "length": "angstrom",
+                "angle": "degree"
             }
         }
     },

package/schema/properties_directory/structural/lattice/type_enum.json

@@ -1,7 +1,7 @@
 {
     "$id": "properties-directory/structural/lattice/type-enum",
     "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "lattice type schema",
+    "title": "lattice type enum",
     "type": "string",
     "enum": [
         "CUB",
@@ -18,5 +18,6 @@
         "TRI",
         "MCLC",
         "RHL"
-    ]
+    ],
+    "default": "TRI"
 }

package/schema/properties_directory/structural/lattice/type_extended_enum.json

@@ -1,7 +1,7 @@
 {
     "$id": "properties-directory/structural/lattice/type-extended-enum",
     "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "lattice type extended schema",
+    "title": "lattice type extended enum",
     "type": "string",
     "enum": [
         "BCC",
@@ -26,7 +26,8 @@
         "RHL-2",
         "TET",
         "TRI_1a",
+        "TRI_1b",
         "TRI_2a",
-        "TRI_1b"
+        "TRI_2b"
     ]
 }

package/schema/properties_directory/structural/lattice.json

@@ -14,12 +14,5 @@
         {
             "$ref": "lattice/lattice_bravais.json"
         }
-    ],
-    "properties": {
-        "name": {
-            "enum": [
-                "lattice"
-            ]
-        }
-    }
+    ]
 }