@mat3ra/esse 2025.8.20-0 → 2025.10.8-0

package/dist/js/schema/properties_directory/reusable/hubbard_parameters.json

@@ -0,0 +1,70 @@
+{
+    "$id": "properties-directory/reusable/hubbard-parameters",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "Hubbard parameters reusable schema",
+    "description": "Common properties for hubbard parameter schemas",
+    "type": "object",
+    "required": [
+        "values",
+        "units"
+    ],
+    "properties": {
+        "units": {
+            "enum": [
+                "eV"
+            ]
+        },
+        "values": {
+            "type": "array",
+            "items": {
+                "type": "object",
+                "required": [
+                    "id",
+                    "id2",
+                    "atomicSpecies",
+                    "atomicSpecies2",
+                    "value"
+                ],
+                "$schema": "http://json-schema.org/draft-07/schema#",
+                "title": "Atomic data per orbital pair numeric",
+                "description": "Atomic properties per orbital pair with numeric value e.g., Hubbard V parameters.",
+                "properties": {
+                    "id": {
+                        "type": "integer",
+                        "description": "Site number or index in the lattice"
+                    },
+                    "id2": {
+                        "type": "integer",
+                        "description": "Site number or index in the lattice of second site"
+                    },
+                    "atomicSpecies": {
+                        "type": "string",
+                        "pattern": "^[a-zA-Z]{1,2}[\\d+]?$",
+                        "description": "Example: Co1, Mn"
+                    },
+                    "atomicSpecies2": {
+                        "type": "string",
+                        "pattern": "^[a-zA-Z]{1,2}[\\d+]?$",
+                        "description": "Example: Co2, O"
+                    },
+                    "orbitalName": {
+                        "type": "string",
+                        "pattern": "^[1-7][sSpPdDfF]$"
+                    },
+                    "orbitalName2": {
+                        "type": "string",
+                        "pattern": "^[1-7][sSpPdDfF]$"
+                    },
+                    "distance": {
+                        "type": "number",
+                        "description": "Distance between two sites in Bohr."
+                    },
+                    "value": {
+                        "type": "number",
+                        "description": "Value related to a specific property, e.g., Hubbard U, V etc."
+                    }
+                }
+            }
+        }
+    }
+}

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

@@ -1,7 +1,7 @@
 {
     "$id": "properties-directory/scalar/electron-affinity",
     "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "electron affinity schema",
+    "title": "Electron affinity property schema",
     "type": "object",
     "required": [
         "name",
@@ -16,7 +16,7 @@
             "type": "string"
         },
         "units": {
-            "anyOf": [
+            "oneOf": [
                 {
                     "enum": [
                         "kJ/mol",

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

@@ -1,7 +1,7 @@
 {
     "$id": "properties-directory/scalar/fermi-energy",
     "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "fermi energy schema",
+    "title": "Fermi energy property schema",
     "type": "object",
     "required": [
         "name",
@@ -16,7 +16,7 @@
             "type": "string"
         },
         "units": {
-            "anyOf": [
+            "oneOf": [
                 {
                     "enum": [
                         "kJ/mol",

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

@@ -1,7 +1,7 @@
 {
     "$id": "properties-directory/scalar/formation-energy",
     "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "formation energy schema",
+    "title": "Formation energy property schema",
     "type": "object",
     "required": [
         "name",
@@ -16,7 +16,7 @@
             "type": "string"
         },
         "units": {
-            "anyOf": [
+            "oneOf": [
                 {
                     "enum": [
                         "kJ/mol",

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

@@ -1,7 +1,7 @@
 {
     "$id": "properties-directory/scalar/ionization-potential",
     "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "ionization potential schema",
+    "title": "Ionization potential scalar property schema",
     "type": "object",
     "required": [
         "name",
@@ -16,7 +16,7 @@
             "type": "string"
         },
         "units": {
-            "anyOf": [
+            "oneOf": [
                 {
                     "enum": [
                         "kJ/mol",

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

@@ -1,10 +1,12 @@
 {
     "$id": "properties-directory/scalar/pressure",
     "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "pressure",
+    "title": "Pressure property schema",
     "description": "average pressure in unit cell",
     "type": "object",
     "required": [
+        "name",
+        "units",
         "value"
     ],
     "properties": {

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

@@ -1,7 +1,7 @@
 {
     "$id": "properties-directory/scalar/reaction-energy-barrier",
     "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "reaction energy barrier schema",
+    "title": "Reaction energy barrier property schema",
     "type": "object",
     "required": [
         "name",
@@ -16,7 +16,7 @@
             "type": "string"
         },
         "units": {
-            "anyOf": [
+            "oneOf": [
                 {
                     "enum": [
                         "kJ/mol",

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

@@ -1,7 +1,7 @@
 {
     "$id": "properties-directory/scalar/surface-energy",
     "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "surface energy schema",
+    "title": "Surface energy property schema",
     "type": "object",
     "required": [
         "name",
@@ -16,7 +16,7 @@
             "type": "string"
         },
         "units": {
-            "anyOf": [
+            "oneOf": [
                 {
                     "enum": [
                         "kJ/mol",

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

@@ -1,7 +1,7 @@
 {
     "$id": "properties-directory/scalar/total-energy",
     "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "total energy schema",
+    "title": "Total energy property schema",
     "type": "object",
     "required": [
         "name",
@@ -16,7 +16,7 @@
             "type": "string"
         },
         "units": {
-            "anyOf": [
+            "oneOf": [
                 {
                     "enum": [
                         "kJ/mol",

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

@@ -1,9 +1,11 @@
 {
     "$id": "properties-directory/scalar/total-force",
     "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "total forces schema",
+    "title": "Total forces property schema",
     "type": "object",
     "required": [
+        "name",
+        "units",
         "value"
     ],
     "properties": {

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

@@ -1,7 +1,7 @@
 {
     "$id": "properties-directory/scalar/valence-band-offset",
     "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "valence band offset schema",
+    "title": "Valence band offset property schema",
     "type": "object",
     "required": [
         "name",
@@ -16,7 +16,7 @@
             "type": "string"
         },
         "units": {
-            "anyOf": [
+            "oneOf": [
                 {
                     "enum": [
                         "kJ/mol",

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

@@ -1,7 +1,7 @@
 {
     "$id": "properties-directory/scalar/zero-point-energy",
     "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "zero point energy schema",
+    "title": "Zero point energy property schema",
     "type": "object",
     "required": [
         "name",
@@ -16,7 +16,7 @@
             "type": "string"
         },
         "units": {
-            "anyOf": [
+            "oneOf": [
                 {
                     "enum": [
                         "kJ/mol",

package/dist/js/schema/properties_directory/structural/atomic_forces.json

@@ -1,9 +1,14 @@
 {
     "$id": "properties-directory/structural/atomic-forces",
     "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "atomic forces",
+    "title": "Atomic forces property schema",
     "description": "coordinates of atoms by ids, vector, unitless",
     "type": "object",
+    "required": [
+        "name",
+        "units",
+        "values"
+    ],
     "properties": {
         "name": {
             "enum": [

package/dist/js/schema/properties_directory/structural/basis/atomic_constraints_property.json

@@ -4,6 +4,10 @@
     "title": "atomic constraints property schema",
     "description": "atomic constraints property schema (as stored in a database)",
     "type": "object",
+    "required": [
+        "name",
+        "values"
+    ],
     "properties": {
         "name": {
             "enum": [

package/dist/js/schema/properties_directory/structural/basis/boundary_conditions.json

@@ -0,0 +1,33 @@
+{
+    "$id": "properties-directory/structural/basis/boundary-conditions",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "boundary conditions property schema",
+    "description": "boundary conditions property schema (as stored in a database)",
+    "type": "object",
+    "required": [
+        "name",
+        "type",
+        "offset"
+    ],
+    "properties": {
+        "name": {
+            "enum": [
+                "boundary_conditions"
+            ]
+        },
+        "type": {
+            "type": "string",
+            "enum": [
+                "pbc",
+                "bc1",
+                "bc2",
+                "bc3"
+            ],
+            "default": "pbc",
+            "description": "If assume_isolated = 'esm', determines the boundary conditions used for either side of the slab."
+        },
+        "offset": {
+            "type": "number"
+        }
+    }
+}

package/dist/js/schema/properties_directory/structural/lattice/{lattice_vectors.json → units.json}

@@ -1,5 +1,5 @@
 {
-    "$id": "properties-directory/structural/lattice/lattice-vectors",
+    "$id": "properties-directory/structural/lattice/units",
     "$schema": "http://json-schema.org/draft-07/schema#",
     "title": "Lattice units schema",
     "type": "object",

package/dist/js/schema/properties_directory/structural/magnetic_moments.json

@@ -1,9 +1,14 @@
 {
     "$id": "properties-directory/structural/magnetic-moments",
     "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "magnetic moments",
+    "title": "Magnetic moments property schema",
     "description": "magnetization on each ion",
     "type": "object",
+    "required": [
+        "name",
+        "values",
+        "units"
+    ],
     "properties": {
         "name": {
             "enum": [

package/dist/js/schema/properties_directory/structural/molecular_pattern.json

@@ -44,7 +44,10 @@
                         "description": "SMARTS string for classification of FG; https://en.wikipedia.org/wiki/SMILES_arbitrary_target_specification",
                         "type": "string"
                     }
-                }
+                },
+                "required": [
+                    "name"
+                ]
             },
             {
                 "$schema": "http://json-schema.org/draft-07/schema#",
@@ -84,7 +87,10 @@
                     "isAromatic": {
                         "type": "boolean"
                     }
-                }
+                },
+                "required": [
+                    "name"
+                ]
             },
             {
                 "$schema": "http://json-schema.org/draft-07/schema#",
@@ -122,7 +128,10 @@
                             }
                         }
                     }
-                }
+                },
+                "required": [
+                    "name"
+                ]
             }
         ]
     }

package/dist/js/schema/properties_directory/structural/patterns/functional_group.json

@@ -3,6 +3,9 @@
     "$schema": "http://json-schema.org/draft-07/schema#",
     "title": "functional group pattern schema",
     "type": "object",
+    "required": [
+        "name"
+    ],
     "properties": {
         "name": {
             "enum": [

package/dist/js/schema/properties_directory/structural/patterns/ring.json

@@ -3,6 +3,9 @@
     "$schema": "http://json-schema.org/draft-07/schema#",
     "title": "ring pattern schema",
     "type": "object",
+    "required": [
+        "name"
+    ],
     "properties": {
         "name": {
             "enum": [

package/dist/js/schema/properties_directory/structural/patterns/special_bond.json

@@ -4,6 +4,9 @@
     "title": "special bond pattern schema",
     "type": "object",
     "description": "Any bonding interaction that cannot be described by simple 2-atom picture, e.g. 3-center-2-electron bond in diborane",
+    "required": [
+        "name"
+    ],
     "properties": {
         "name": {
             "enum": [

package/dist/js/schema/properties_directory/workflow/convergence/electronic.json

@@ -1,10 +1,12 @@
 {
     "$id": "properties-directory/workflow/convergence/electronic",
     "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "electronic self consistency convergence schema",
+    "title": "Convergence electronic property schema",
     "type": "object",
     "required": [
-        "data"
+        "data",
+        "name",
+        "units"
     ],
     "properties": {
         "name": {

package/dist/js/schema/properties_directory/workflow/convergence/ionic.json

@@ -1,10 +1,12 @@
 {
     "$id": "properties-directory/workflow/convergence/ionic",
     "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "ionic convergence schema",
+    "title": "Convergence ionic property schema",
     "type": "object",
     "required": [
-        "data"
+        "data",
+        "name",
+        "units"
     ],
     "properties": {
         "name": {
@@ -26,6 +28,9 @@
             "description": "energetic and structural information",
             "items": {
                 "type": "object",
+                "required": [
+                    "energy"
+                ],
                 "properties": {
                     "energy": {
                         "description": "converged electronic energy for this structure (last in `electronic`)",