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Merged
VsevolodX merged 7 commits into from
Jun 12, 2026
Merged

feature/SOF-7916 Feat: add Formation Energy contributions #407

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c3cd5ae
feat: add formation energy contributions
VsevolodX Jun 10, 2026
64ed4e5
chore: regen
VsevolodX Jun 10, 2026
8a32d52
update: add example
VsevolodX Jun 10, 2026
bf3c8c5
chore: regen
VsevolodX Jun 10, 2026
4283ea9
update: move fe contrib as reusable
VsevolodX Jun 11, 2026
234cc06
update: enum + defaults
VsevolodX Jun 12, 2026
75c6729
chore: example
VsevolodX Jun 12, 2026
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9 changes: 9 additions & 0 deletions dist/js/example/core/reusable/formation_energy_contribution.json
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{
"formula": "SiC",
"n_atoms": 4,
"is_elemental": false,
"total_energy": -520.004,
"total_energy_per_atom": -130.001,
"precision_value": 8192,
"precision_metric": "KPPRA"
}
32 changes: 32 additions & 0 deletions dist/js/example/properties_directory/non_scalar/formation_energy_contributions.json
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{
"name": "formation_energy_contributions",
"values": [
{
"formula": "SiC",
"n_atoms": 4,
"is_elemental": false,
"total_energy": -520.003969643439,
"total_energy_per_atom": -130.00099241085974,
"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"
}
]
}
53 changes: 53 additions & 0 deletions dist/js/schema/core/reusable/formation_energy_contribution.json
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{
"$id": "core/reusable/formation-energy-contribution",
"$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",
"required": [
"formula",
"n_atoms",
"is_elemental",
"total_energy",
"total_energy_per_atom",
"precision_metric",
"precision_value"
],
"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"
}
}
}
9 changes: 8 additions & 1 deletion dist/js/schema/properties_directory/enum_options.json
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Expand Up @@ -15,7 +15,8 @@
"scalar",
"non-scalar",
"tensor",
"object"
"object",
"array-of-objects"
]
},
"ScalarPropertyEnum": {
Expand Down Expand Up @@ -77,6 +78,12 @@
"total_energy_contributions"
]
},
"ArrayOfObjectsPropertyEnum": {
"type": "string",
"enum": [
"formation_energy_contributions"
]
},
"ProtoPropertyEnum": {
"type": "string",
"enum": [
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73 changes: 73 additions & 0 deletions dist/js/schema/properties_directory/non_scalar/formation_energy_contributions.json
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{
"$id": "properties-directory/non-scalar/formation-energy-contributions",
"$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",
"required": [
"name",
"values"
],
"properties": {
"name": {
"enum": [
"formation_energy_contributions"
]
},
"values": {
"type": "array",
"items": {
"$schema": "http://json-schema.org/draft-07/schema#",
"title": "Formation energy contribution schema",
"description": "Total energy contribution of one material used in formation energy calculation.",
"type": "object",
"required": [
"formula",
"n_atoms",
"is_elemental",
"total_energy",
"total_energy_per_atom",
"precision_metric",
"precision_value"
],
"properties": {
"formula": {
"description": "formula or label for the material used in the formation energy calculation",
"type": "string"
},
"n_atoms": {
"description": "number of atoms in the material",
"type": "integer"
},
"is_elemental": {
"description": "whether the material is an elemental reference",
"type": "boolean"
},
"total_energy": {
"description": "total energy of the material",
"type": "number"
},
"total_energy_per_atom": {
"description": "total energy per atom of the material",
"type": "number"
},
"precision_value": {
"description": "precision value for the total energy property",
"type": "number",
"default": -1
},
"precision_metric": {
"description": "metric used to report total energy precision",
"type": "string",
"enum": [
"unknown",
"KPPRA",
"spacing"
],
"default": "unknown"
}
}
}
}
}
}
72 changes: 72 additions & 0 deletions dist/js/schema/property/holder.json
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Expand Up @@ -1254,6 +1254,78 @@
"name"
]
},
{
"$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": {
"$schema": "http://json-schema.org/draft-07/schema#",
"title": "Formation energy contribution schema",
"description": "Total energy contribution of one material used in formation energy calculation.",
"type": "object",
"required": [
"formula",
"n_atoms",
"is_elemental",
"total_energy",
"total_energy_per_atom",
"precision_metric",
"precision_value"
],
"properties": {
"formula": {
"description": "formula or label for the material used in the formation energy calculation",
"type": "string"
},
"n_atoms": {
"description": "number of atoms in the material",
"type": "integer"
},
"is_elemental": {
"description": "whether the material is an elemental reference",
"type": "boolean"
},
"total_energy": {
"description": "total energy of the material",
"type": "number"
},
"total_energy_per_atom": {
"description": "total energy per atom of the material",
"type": "number"
},
"precision_value": {
"description": "precision value for the total energy property",
"type": "number",
"default": -1
},
"precision_metric": {
"description": "metric used to report total energy precision",
"type": "string",
"enum": [
"unknown",
"KPPRA",
"spacing"
],
"default": "unknown"
}
}
}
}
},
"required": [
"name",
"values"
]
},
{
"$schema": "http://json-schema.org/draft-07/schema#",
"title": "Phonon density of states property schema",
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2 changes: 1 addition & 1 deletion dist/js/schemas.json
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