@mat3ra/esse 2026.7.13-0 → 2026.7.21-0
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- package/dist/js/example/properties_directory/scalar/defect_formation_energy.json +5 -0
- package/dist/js/example/properties_directory/scalar/interfacial_energy.json +5 -0
- package/dist/js/schema/properties_directory/enum_options.json +2 -0
- package/dist/js/schema/properties_directory/scalar/defect_formation_energy.json +43 -0
- package/dist/js/schema/properties_directory/scalar/interfacial_energy.json +43 -0
- package/dist/js/schema/property/holder.json +84 -0
- package/dist/js/schemas.json +1 -1
- package/dist/js/types.d.ts +21 -1
- package/dist/mat3ra_esse-2026.6.30.post0-py3-none-any.whl +0 -0
- package/dist/mat3ra_esse-2026.6.30.post0.tar.gz +0 -0
- package/example/properties_directory/scalar/defect_formation_energy.json +5 -0
- package/example/properties_directory/scalar/interfacial_energy.json +5 -0
- package/manifest/properties.yaml +12 -0
- package/package.json +1 -1
- package/schema/properties_directory/enum_options.json +2 -0
- package/schema/properties_directory/scalar/defect_formation_energy.json +21 -0
- package/schema/properties_directory/scalar/interfacial_energy.json +21 -0
- package/schema/property/holder.json +6 -0
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@@ -22,6 +22,7 @@
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"ScalarPropertyEnum": {
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"type": "string",
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"enum": [
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"defect_formation_energy",
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"fermi_energy",
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"formation_energy",
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"homo_energy",
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@@ -30,6 +31,7 @@
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"pressure",
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"reaction_energy_barrier",
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"surface_energy",
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"interfacial_energy",
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"thermal_correction_to_energy",
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"thermal_correction_to_enthalpy",
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"total_energy",
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@@ -0,0 +1,43 @@
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{
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"$id": "properties-directory/scalar/defect-formation-energy",
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"$schema": "http://json-schema.org/draft-07/schema#",
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"title": "Defect formation energy property schema",
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"type": "object",
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"required": [
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"name",
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"units",
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"value"
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],
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"properties": {
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"name": {
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"enum": [
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"defect_formation_energy"
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],
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"type": "string"
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},
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"units": {
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"oneOf": [
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{
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"enum": [
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"kcal/mol",
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"kJ/mol",
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"eV",
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"J/mol",
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"hartree",
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"cm-1",
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"Ry",
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"eV/atom"
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]
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},
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{
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"enum": [
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"eV/A^2"
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]
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}
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]
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},
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"value": {
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"type": "number"
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}
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}
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}
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{
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"$id": "properties-directory/scalar/interfacial-energy",
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"$schema": "http://json-schema.org/draft-07/schema#",
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"title": "Interfacial energy property schema",
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"type": "object",
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"required": [
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"name",
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"units",
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"value"
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],
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"properties": {
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"name": {
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"enum": [
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"interfacial_energy"
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],
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"type": "string"
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},
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"units": {
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"oneOf": [
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{
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"enum": [
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"kcal/mol",
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"kJ/mol",
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"eV",
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"J/mol",
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"hartree",
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"cm-1",
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"Ry",
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"eV/atom"
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]
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},
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{
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"enum": [
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"eV/A^2"
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}
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]
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},
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"value": {
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"type": "number"
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}
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}
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}
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}
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}
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},
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{
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"$schema": "http://json-schema.org/draft-07/schema#",
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"title": "Interfacial energy property schema",
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"type": "object",
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"required": [
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"name",
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"units",
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"value"
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],
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"properties": {
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"name": {
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"enum": [
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"interfacial_energy"
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],
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"type": "string"
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},
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"units": {
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"oneOf": [
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"enum": [
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"kcal/mol",
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"kJ/mol",
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"eV",
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"J/mol",
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"hartree",
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"cm-1",
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"Ry",
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"eV/atom"
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]
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},
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{
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"enum": [
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"eV/A^2"
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}
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]
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},
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"value": {
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"type": "number"
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}
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},
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{
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"$schema": "http://json-schema.org/draft-07/schema#",
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"title": "Defect formation energy property schema",
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"type": "object",
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"required": [
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"name",
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"properties": {
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"name": {
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"enum": [
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"defect_formation_energy"
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"type": "string"
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},
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"units": {
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"enum": [
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"kcal/mol",
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"kJ/mol",
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"eV",
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"J/mol",
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"hartree",
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"cm-1",
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"Ry",
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"eV/atom"
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{
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"enum": [
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}
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"value": {
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"type": "number"
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},
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{
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"$schema": "http://json-schema.org/draft-07/schema#",
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"title": "Thermal correction to energy property schema",
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