httk property definitionsProperty definitions using the OPTIMADE property definition format, hosted by httk
This page documents an OPTIMADE Property Definition. See https://schemas.optimade.org/ for more information.
ID: https://schemas.httk.org/defs/v0.1/properties/validation/energy_prediction_errors
Definition name: energy_prediction_errors
Property name: Energy prediction errors
Description: Per-atom total-energy prediction errors of a model against reference energies over a set of configurations.
Type: dictionary
Implementation requirements:
- Support: OPTIONAL support in implementations, i.e., MAY be null.
All errors are predicted minus reference, per atom, in eV, after subtracting offset_per_atom from every predicted per-atom energy when it is not null. residuals has the dimension _httk_dim_configurations, one entry per configuration in input order.
Requirements/Conventions:
weighting is configuration (every configuration weighted equally) or atom (every atom weighted equally, i.e. configurations weighted by atom count). It applies to bias, mae and rmse.offset_per_atom (eV per atom) is the explicit offset that was subtracted from the predicted energies; null means a raw comparison, no offset was applied and none is inferred from the data.count is the number of configurations.bias, mae and rmse (eV per atom) are the weighted mean signed residual, weighted mean absolute residual and weighted root mean square residual.maximum_absolute_error and percentile95_absolute_error (eV per atom) are the largest absolute residual and the 95th percentile absolute residual (linear interpolation); both are unweighted under every weighting.weighting configuration, offset_per_atom null) bias, mae, rmse and maximum_absolute_error equal the derivation records of total_energy_per_atom.A null value means the quantity is not available or not recorded.
Examples:
JSON definition:
{
"$id": "https://schemas.httk.org/defs/v0.1/properties/validation/energy_prediction_errors",
"$schema": "https://schemas.optimade.org/meta/v1.3/optimade/property_definition.json",
"title": "Energy prediction errors",
"x-optimade-type": "dictionary",
"x-optimade-definition": {
"kind": "property",
"version": "0.1.0",
"format": "1.3",
"name": "energy_prediction_errors",
"label": "energy_prediction_errors_validation_httk"
},
"x-optimade-unit": "inapplicable",
"x-optimade-unit-definitions": [
{
"$id": "https://schemas.optimade.org/defs/v1.2/units/si/general/electronvolt",
"title": "electron volt",
"symbol": "eV",
"display-symbol": "eV",
"description": "A unit of energy that representing the kinetic energy acquired by an electron as it accelerates through a 1 volt potential difference in a vacuum using the current, or one of the historical, definitions given in the editions of the International System of Units (SI).\n\nThe electronvolt unit appears in the International System of Units (SI), 1st ed. (1970) defined as \"1 electronvolt is the energy acquired by an electron after traversing a potential difference of 1 V in a vacuum; 1 eV = 1.60219\u00d710\u207b\u00b9\u2079 J approximately.\"\nThis definition makes the unit equal to 1 volt times the value of the elementary charge.\nIn the 2019 redefinition of the SI units the elementary charge is exactly 1.602176634\u00b710\u207b\u00b9\u2079 C, making the electron volt exactly equal to 1.602176634\u00b710\u207b\u00b9\u2079 J.\nThe International System of Units (SI), 9th ed. (2019) accordingly notes the exact relationship with the SI 2019 derived unit joule as \"1 eV = 1.602176634\u00b710\u207b\u00b9\u2079 J\" but retains the definition from 1970 in a footnote.\n\nThe unit is categorized in the International System of Units (SI), 9th ed. (2019) as \"Non-SI units accepted for use with the SI units\".\n\nThis is a generalized definition taken to reference the current, or one of the historical, SI unit definitions.\nThis definition is intended for situations when it is not possible to be more precise, e.g., in contexts where data have been collected that uses different historical SI definitions.",
"compatibility": [
"https://schemas.optimade.org/defs/v1.2/units/si/1970/accepted/electronvolt",
"https://schemas.optimade.org/defs/v1.2/units/si/1983/accepted/electronvolt",
"https://schemas.optimade.org/defs/v1.2/units/si/2019/accepted/electronvolt"
],
"resources": [
{
"relation": "Definition in the International System of Units (SI), 9th Edition",
"resource-id": "https://www.bipm.org/en/publications/si-brochure"
},
{
"relation": "Wikipedia article describing the unit",
"resource-id": "https://en.wikipedia.org/wiki/Electronvolt"
}
],
"approximate-relations": [
{
"base-units": [
{
"symbol": "V",
"id": "https://schemas.optimade.org/defs/v1.2/units/si/general/volt"
},
{
"symbol": "e",
"id": "https://schemas.optimade.org/defs/v1.2/constants/codata/2018/electromagnetic/elementarycharge"
}
],
"base-units-expression": "e*V"
}
],
"x-optimade-definition": {
"label": "electronvolt_si_general",
"kind": "unit",
"format": "1.2",
"version": "1.2.0",
"name": "electronvolt"
}
}
],
"x-optimade-requirements": {
"support": "may",
"sortable": false,
"query-support": "none"
},
"type": [
"object",
"null"
],
"required": [
"weighting",
"offset_per_atom",
"count",
"bias",
"mae",
"rmse",
"maximum_absolute_error",
"percentile95_absolute_error",
"residuals"
],
"description": "Per-atom total-energy prediction errors of a model against reference energies over a set of configurations.\n\nAll errors are predicted minus reference, per atom, in eV, after subtracting `offset_per_atom` from every predicted per-atom energy when it is not null. `residuals` has the dimension `_httk_dim_configurations`, one entry per configuration in input order.\n\n**Requirements/Conventions**:\n\n- `weighting` is `configuration` (every configuration weighted equally) or `atom` (every atom weighted equally, i.e. configurations weighted by atom count). It applies to `bias`, `mae` and `rmse`.\n- `offset_per_atom` (eV per atom) is the explicit offset that was subtracted from the predicted energies; null means a raw comparison, no offset was applied and none is inferred from the data.\n- `count` is the number of configurations.\n- `bias`, `mae` and `rmse` (eV per atom) are the weighted mean signed residual, weighted mean absolute residual and weighted root mean square residual.\n- `maximum_absolute_error` and `percentile95_absolute_error` (eV per atom) are the largest absolute residual and the 95th percentile absolute residual (linear interpolation); both are unweighted under every weighting.\n- For the natural population (`weighting` configuration, `offset_per_atom` null) `bias`, `mae`, `rmse` and `maximum_absolute_error` equal the derivation records of `total_energy_per_atom`.\n\nA null value means the quantity is not available or not recorded.",
"properties": {
"weighting": {
"x-optimade-type": "string",
"x-optimade-unit": "inapplicable",
"type": [
"string"
],
"enum": [
"configuration",
"atom"
]
},
"offset_per_atom": {
"x-optimade-type": "float",
"x-optimade-unit": "eV",
"type": [
"number",
"null"
]
},
"count": {
"x-optimade-type": "integer",
"x-optimade-unit": "dimensionless",
"type": [
"integer"
]
},
"bias": {
"x-optimade-type": "float",
"x-optimade-unit": "eV",
"type": [
"number"
]
},
"mae": {
"x-optimade-type": "float",
"x-optimade-unit": "eV",
"type": [
"number"
]
},
"rmse": {
"x-optimade-type": "float",
"x-optimade-unit": "eV",
"type": [
"number"
]
},
"maximum_absolute_error": {
"x-optimade-type": "float",
"x-optimade-unit": "eV",
"type": [
"number"
]
},
"percentile95_absolute_error": {
"x-optimade-type": "float",
"x-optimade-unit": "eV",
"type": [
"number"
]
},
"residuals": {
"x-optimade-type": "list",
"x-optimade-unit": "inapplicable",
"x-optimade-dimensions": {
"names": [
"_httk_dim_configurations"
],
"sizes": [
null
]
},
"type": [
"array"
],
"items": {
"x-optimade-type": "float",
"x-optimade-unit": "eV",
"type": [
"number"
]
}
}
}
}