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/stress_prediction_errors
Definition name: stress_prediction_errors
Property name: Stress prediction errors
Description: Stress prediction errors of a model against reference stress tensors 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, in gigapascal (GPa), in Voigt order xx, yy, zz, yz, xz, xy (dimension _httk_dim_voigt), tensile positive, as for stress_tensor. Each shear component is taken from the upper triangle of the compared symmetric tensors. residuals has the dimensions _httk_dim_configurations then _httk_dim_voigt.
Requirements/Conventions:
count is the number of configurations.component_bias, component_mae, component_rmse, component_maximum_absolute_error and component_percentile95_absolute_error are the mean signed, mean absolute, root mean square, largest absolute and 95th percentile absolute (linear interpolation) residual of each component, all equally weighted over configurations.component_bias, component_mae, component_rmse and component_maximum_absolute_error equal the derivation records of stress_tensor.A null value means the quantity is not available or not recorded.
Examples:
JSON definition:
{
"$id": "https://schemas.httk.org/defs/v0.1/properties/validation/stress_prediction_errors",
"$schema": "https://schemas.optimade.org/meta/v1.3/optimade/property_definition.json",
"title": "Stress prediction errors",
"x-optimade-type": "dictionary",
"x-optimade-definition": {
"kind": "property",
"version": "0.1.0",
"format": "1.3",
"name": "stress_prediction_errors",
"label": "stress_prediction_errors_validation_httk"
},
"x-optimade-unit": "inapplicable",
"x-optimade-unit-definitions": [
{
"$id": "https://schemas.optimade.org/defs/v1.2/prefixes/si/giga",
"title": "giga",
"symbol": "G",
"display-symbol": "G",
"description": "The giga SI prefix defined as a dimensionless multiple of 10\u2079, adopted into SI at its creation at the 11th CGPM Meeting in 1960, resolution 12.",
"resources": [
{
"relation": "Definition in the 11th CGPM Meeting in 1960, resolution 12",
"resource-id": "https://www.bipm.org/en/committees/cg/cgpm/11-1960/resolution-12"
},
{
"relation": "Wikipedia article describing the prefix",
"resource-id": "https://en.wikipedia.org/wiki/Giga-"
}
],
"defining-relation": {
"base-units": [],
"base-units-expression": "",
"scale": {
"exponent": 9
}
},
"x-optimade-definition": {
"label": "giga_prefix_si",
"kind": "prefix",
"format": "1.2",
"version": "1.2.0",
"name": "giga"
}
},
{
"$id": "https://schemas.optimade.org/defs/v1.2/units/si/general/pascal",
"title": "pascal",
"symbol": "Pa",
"display-symbol": "Pa",
"description": "A unit for pressure and stress equal to kg\u00b7m\u207b\u00b9\u00b7s\u207b\u00b2 using the current, or one of the historical, definitions of the SI units.\n\n\"The International Committee will ask the General Conference to approve two special names: pascal (symbol Pa) for the SI unit of pressure (N/m\u00b2), [...]\" [14th CGPM Meeting (1971)].\n\nThe pascal was defined at the 14th CGPM Meeting in 1971 and implicitly redefined via the redefinitions of the metre at the 17th CGPM Meeting in 1983, resolution 1, and the kilogram at the 26th CGPM Meeting (2018), resolution 1.\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/1971/named/pascal",
"https://schemas.optimade.org/defs/v1.2/units/si/1983/named/pascal",
"https://schemas.optimade.org/defs/v1.2/units/si/2019/named/pascal"
],
"resources": [
{
"relation": "Definition at the 14th CGPM Meeting (1971)",
"resource-id": "https://www.bipm.org/en/committees/cg/cgpm/14-1971"
},
{
"relation": "Wikipedia article describing the unit",
"resource-id": "https://en.wikipedia.org/wiki/Pascal_(unit)"
},
{
"relation": "Redefinition of the metre at the 17th CGPM meeting (1983), resolution 1",
"resource-id": "https://www.bipm.org/en/committees/cg/cgpm/17-1983/resolution-1"
},
{
"relation": "Redefinition of the kilogram at the 26th CGPM Meeting (2018), resolution 1",
"resource-id": "https://www.bipm.org/en/committees/cg/cgpm/26-2018/resolution-1"
}
],
"defining-relation": {
"base-units": [
{
"symbol": "kg",
"id": "https://schemas.optimade.org/defs/v1.2/units/si/general/kilogram"
},
{
"symbol": "m",
"id": "https://schemas.optimade.org/defs/v1.2/units/si/general/metre"
},
{
"symbol": "s",
"id": "https://schemas.optimade.org/defs/v1.2/units/si/general/second"
}
],
"base-units-expression": "kg*m^-1*s^-2"
},
"x-optimade-definition": {
"label": "pascal_si_general",
"kind": "unit",
"format": "1.2",
"version": "1.2.0",
"name": "pascal"
}
}
],
"x-optimade-requirements": {
"support": "may",
"sortable": false,
"query-support": "none"
},
"type": [
"object",
"null"
],
"required": [
"count",
"component_bias",
"component_mae",
"component_rmse",
"component_maximum_absolute_error",
"component_percentile95_absolute_error",
"residuals"
],
"description": "Stress prediction errors of a model against reference stress tensors over a set of configurations.\n\nAll errors are predicted minus reference, in gigapascal (GPa), in Voigt order xx, yy, zz, yz, xz, xy (dimension `_httk_dim_voigt`), tensile positive, as for `stress_tensor`. Each shear component is taken from the upper triangle of the compared symmetric tensors. `residuals` has the dimensions `_httk_dim_configurations` then `_httk_dim_voigt`.\n\n**Requirements/Conventions**:\n\n- `count` is the number of configurations.\n- `component_bias`, `component_mae`, `component_rmse`, `component_maximum_absolute_error` and `component_percentile95_absolute_error` are the mean signed, mean absolute, root mean square, largest absolute and 95th percentile absolute (linear interpolation) residual of each component, all equally weighted over configurations.\n- `component_bias`, `component_mae`, `component_rmse` and `component_maximum_absolute_error` equal the derivation records of `stress_tensor`.\n\nA null value means the quantity is not available or not recorded.",
"properties": {
"count": {
"x-optimade-type": "integer",
"x-optimade-unit": "dimensionless",
"type": [
"integer"
]
},
"component_bias": {
"x-optimade-type": "list",
"x-optimade-unit": "inapplicable",
"x-optimade-dimensions": {
"names": [
"_httk_dim_voigt"
],
"sizes": [
6
]
},
"type": [
"array"
],
"items": {
"x-optimade-type": "float",
"x-optimade-unit": "GPa",
"type": [
"number"
]
}
},
"component_mae": {
"x-optimade-type": "list",
"x-optimade-unit": "inapplicable",
"x-optimade-dimensions": {
"names": [
"_httk_dim_voigt"
],
"sizes": [
6
]
},
"type": [
"array"
],
"items": {
"x-optimade-type": "float",
"x-optimade-unit": "GPa",
"type": [
"number"
]
}
},
"component_rmse": {
"x-optimade-type": "list",
"x-optimade-unit": "inapplicable",
"x-optimade-dimensions": {
"names": [
"_httk_dim_voigt"
],
"sizes": [
6
]
},
"type": [
"array"
],
"items": {
"x-optimade-type": "float",
"x-optimade-unit": "GPa",
"type": [
"number"
]
}
},
"component_maximum_absolute_error": {
"x-optimade-type": "list",
"x-optimade-unit": "inapplicable",
"x-optimade-dimensions": {
"names": [
"_httk_dim_voigt"
],
"sizes": [
6
]
},
"type": [
"array"
],
"items": {
"x-optimade-type": "float",
"x-optimade-unit": "GPa",
"type": [
"number"
]
}
},
"component_percentile95_absolute_error": {
"x-optimade-type": "list",
"x-optimade-unit": "inapplicable",
"x-optimade-dimensions": {
"names": [
"_httk_dim_voigt"
],
"sizes": [
6
]
},
"type": [
"array"
],
"items": {
"x-optimade-type": "float",
"x-optimade-unit": "GPa",
"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": "list",
"x-optimade-unit": "inapplicable",
"x-optimade-dimensions": {
"names": [
"_httk_dim_voigt"
],
"sizes": [
6
]
},
"type": [
"array"
],
"items": {
"x-optimade-type": "float",
"x-optimade-unit": "GPa",
"type": [
"number"
]
}
}
}
}
}