@mat3ra/esse 2026.5.30-0 → 2026.6.12-0

package/example/core/reusable/formation_energy_contribution.json

@@ -0,0 +1,9 @@
+{
+    "formula": "SiC",
+    "n_atoms": 4,
+    "is_elemental": false,
+    "total_energy": -520.004,
+    "total_energy_per_atom": -130.001,
+    "precision_value": 8192,
+    "precision_metric": "KPPRA"
+}

package/example/properties_directory/non-scalar/formation_energy_contributions.json

@@ -0,0 +1,32 @@
+{
+    "name": "formation_energy_contributions",
+    "values": [
+        {
+            "formula": "SiC",
+            "n_atoms": 4,
+            "is_elemental": false,
+            "total_energy": -520.003969643439,
+            "total_energy_per_atom": -130.00099241085975,
+            "precision_value": 8192,
+            "precision_metric": "KPPRA"
+        },
+        {
+            "formula": "Si",
+            "n_atoms": 2,
+            "is_elemental": true,
+            "total_energy": -261.003969643439,
+            "total_energy_per_atom": -130.5019848217195,
+            "precision_value": 8192,
+            "precision_metric": "KPPRA"
+        },
+        {
+            "formula": "C",
+            "n_atoms": 2,
+            "is_elemental": true,
+            "total_energy": -321.003969643439,
+            "total_energy_per_atom": -160.5019848217195,
+            "precision_value": 8000,
+            "precision_metric": "KPPRA"
+        }
+    ]
+}

package/manifest/properties.yaml

@@ -129,6 +129,11 @@ total_energy_contributions:
   schemaId: properties-directory/non-scalar/total-energy-contributions
   isResult: true
 
+formation_energy_contributions:
+  defaults:
+  schemaId: properties-directory/non-scalar/formation-energy-contributions
+  isResult: true
+
 band_gaps:
   types:
     - direct

package/package.json

@@ -1,6 +1,6 @@
 {
     "name": "@mat3ra/esse",
-    "version": "2026.5.30-0",
+    "version": "2026.6.12-0",
     "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/reusable/formation_energy_contribution.json

@@ -0,0 +1,53 @@
+{
+    "$id": "core/reusable/formation-energy-contribution",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "Formation energy contribution schema",
+    "description": "Total energy contribution of one material used in formation energy calculation.",
+    "type": "object",
+    "properties": {
+        "formula": {
+            "description": "formula or label for the material used in the formation energy calculation",
+            "type": "string"
+        },
+        "n_atoms": {
+            "description": "number of atoms in the material",
+            "type": "integer"
+        },
+        "is_elemental": {
+            "description": "whether the material is an elemental reference",
+            "type": "boolean"
+        },
+        "total_energy": {
+            "description": "total energy of the material",
+            "type": "number"
+        },
+        "total_energy_per_atom": {
+            "description": "total energy per atom of the material",
+            "type": "number"
+        },
+        "precision_value": {
+            "description": "precision value for the total energy property",
+            "type": "number",
+            "default": -1
+        },
+        "precision_metric": {
+            "description": "metric used to report total energy precision",
+            "type": "string",
+            "enum": [
+                "unknown",
+                "KPPRA",
+                "spacing"
+            ],
+            "default": "unknown"
+        }
+    },
+    "required": [
+        "formula",
+        "n_atoms",
+        "is_elemental",
+        "total_energy",
+        "total_energy_per_atom",
+        "precision_metric",
+        "precision_value"
+    ]
+}

package/schema/properties_directory/enum_options.json

@@ -15,7 +15,8 @@
                 "scalar",
                 "non-scalar",
                 "tensor",
-                "object"
+                "object",
+                "array-of-objects"
             ]
         },
         "ScalarPropertyEnum": {
@@ -77,6 +78,12 @@
                 "total_energy_contributions"
             ]
         },
+        "ArrayOfObjectsPropertyEnum": {
+            "type": "string",
+            "enum": [
+                "formation_energy_contributions"
+            ]
+        },
         "ProtoPropertyEnum": {
             "type": "string",
             "enum": [

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

@@ -0,0 +1,24 @@
+{
+    "$id": "properties-directory/non-scalar/formation-energy-contributions",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "Formation energy contributions property schema",
+    "description": "Elemental reference total energies used to calculate formation energy.",
+    "type": "object",
+    "properties": {
+        "name": {
+            "enum": [
+                "formation_energy_contributions"
+            ]
+        },
+        "values": {
+            "type": "array",
+            "items": {
+                "$ref": "../../core/reusable/formation_energy_contribution.json"
+            }
+        }
+    },
+    "required": [
+        "name",
+        "values"
+    ]
+}

package/schema/property/holder.json

@@ -75,6 +75,9 @@
                 {
                     "$ref": "../properties_directory/non-scalar/total_energy_contributions.json"
                 },
+                {
+                    "$ref": "../properties_directory/non-scalar/formation_energy_contributions.json"
+                },
                 {
                     "$ref": "../properties_directory/non-scalar/phonon_dos.json"
                 },

package/schema/workflow/unit/context/_extra_data_material_hash.json

@@ -5,10 +5,8 @@
     "type": "object",
     "properties": {
         "materialHash": {
-            "type": "string"
+            "type": "string",
+            "description": "UI only property used to track material change for re-render"
         }
-    },
-    "required": [
-        "materialHash"
-    ]
+    }
 }

package/schema/workflow/unit/mixins/execution.json

@@ -33,6 +33,7 @@
         },
         "context": {
             "type": "array",
+            "default": [],
             "items": {
                 "$ref": "../context/item.json"
             }