@mat3ra/esse 2026.7.14-0 → 2026.7.21-0

package/dist/js/types.d.ts

@@ -53720,7 +53720,7 @@ export type PropertyType = "scalar" | "non-scalar" | "tensor" | "object" | "arra
  * This interface was referenced by `PropertiesDirectoryEnumOptions`'s JSON-Schema
  * via the `definition` "ScalarPropertyEnum".
  */
-export type ScalarPropertyEnum = "fermi_energy" | "formation_energy" | "homo_energy" | "ionization_potential" | "lumo_energy" | "pressure" | "reaction_energy_barrier" | "surface_energy" | "interfacial_energy" | "thermal_correction_to_energy" | "thermal_correction_to_enthalpy" | "total_energy" | "total_force" | "valence_band_offset" | "zero_point_energy";
+export type ScalarPropertyEnum = "defect_formation_energy" | "fermi_energy" | "formation_energy" | "homo_energy" | "ionization_potential" | "lumo_energy" | "pressure" | "reaction_energy_barrier" | "surface_energy" | "interfacial_energy" | "thermal_correction_to_energy" | "thermal_correction_to_enthalpy" | "total_energy" | "total_force" | "valence_band_offset" | "zero_point_energy";
 /**
  * This interface was referenced by `PropertiesDirectoryEnumOptions`'s JSON-Schema
  * via the `definition` "NonScalarPropertyEnum".
@@ -56943,6 +56943,12 @@ export interface HubbardParametersReusableSchema {
         value: number;
     }[];
 }
+/** Schema dist/js/schema/properties_directory/scalar/defect_formation_energy.json */
+export interface DefectFormationEnergyPropertySchema {
+    name: "defect_formation_energy";
+    units: ("kcal/mol" | "kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom") | "eV/A^2";
+    value: number;
+}
 /** Schema dist/js/schema/properties_directory/scalar/electron_affinity.json */
 export interface ElectronAffinityPropertySchema {
     name: "electron_affinity";
@@ -57686,6 +57692,10 @@ export interface PropertyHolderSchema {
         name: "interfacial_energy";
         units: ("kcal/mol" | "kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom") | "eV/A^2";
         value: number;
+    } | {
+        name: "defect_formation_energy";
+        units: ("kcal/mol" | "kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom") | "eV/A^2";
+        value: number;
     } | {
         name: "thermal_correction_to_energy";
         units: ("kcal/mol" | "kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom") | "eV/A^2";

package/example/properties_directory/scalar/defect_formation_energy.json

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

package/manifest/properties.yaml

@@ -59,6 +59,12 @@ formation_energy:
   schemaId: properties-directory/scalar/formation-energy
   isResult: true
 
+defect_formation_energy:
+  defaults:
+    units: eV
+  schemaId: properties-directory/scalar/defect-formation-energy
+  isResult: true
+
 total_force:
   defaults:
     units: eV/angstrom

package/package.json

@@ -1,6 +1,6 @@
 {
     "name": "@mat3ra/esse",
-    "version": "2026.7.14-0",
+    "version": "2026.7.21-0",
     "description": "Mat3ra's Excellent Source of Schemas and Examples (ESSE) for Digital Materials R&D",
     "scripts": {
         "transpile": "tsc -p tsconfig-transpile.json",

package/schema/properties_directory/enum_options.json

@@ -22,6 +22,7 @@
         "ScalarPropertyEnum": {
             "type": "string",
             "enum": [
+                "defect_formation_energy",
                 "fermi_energy",
                 "formation_energy",
                 "homo_energy",

package/schema/properties_directory/scalar/defect_formation_energy.json

@@ -0,0 +1,21 @@
+{
+    "$id": "properties-directory/scalar/defect-formation-energy",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "Defect formation energy property schema",
+    "type": "object",
+    "allOf": [
+        {
+            "$ref": "../../core/reusable/energy.json"
+        }
+    ],
+    "properties": {
+        "name": {
+            "enum": [
+                "defect_formation_energy"
+            ]
+        }
+    },
+    "required": [
+        "name"
+    ]
+}

package/schema/property/holder.json

@@ -36,6 +36,9 @@
                 {
                     "$ref": "../properties_directory/scalar/interfacial_energy.json"
                 },
+                {
+                    "$ref": "../properties_directory/scalar/defect_formation_energy.json"
+                },
                 {
                     "$ref": "../properties_directory/scalar/thermal_correction_to_energy.json"
                 },