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/force_prediction_errors
Definition name: force_prediction_errors
Property name: Force prediction errors
Description: Force prediction errors of a model against reference forces over a set of configurations; atoms are matched in order between reference and prediction.
Type: dictionary
Implementation requirements:
- Support: OPTIONAL support in implementations, i.e., MAY be null.
All errors are predicted minus reference, in eV/angstrom, per Cartesian component in x, y, z order (dimension dim_spatial). Dimension _httk_dim_configurations has one entry per configuration in input order; dimension _httk_dim_species has one entry per species label.
Requirements/Conventions:
weighting is atom (every atom weighted equally) or configuration (every configuration given equal total weight). It applies to the weighted statistics: component_bias, component_mae, component_rmse, mean_vector_error, rms_vector_error, and the per-species bias, MAE and RMSE (which condition and renormalize the same weights on atoms of that species).count is the total number of atoms (force residual vectors); per_species_count is the number of atoms of each species.component_* are the statistics of the pooled residual components (bias, mean absolute error, root mean square error, maximum absolute error, 95th percentile absolute error with linear interpolation). component_maximum_absolute_error and component_percentile95_absolute_error are unweighted under every weighting.mean_vector_error and rms_vector_error are the weighted mean and weighted root mean square of the Euclidean norms of the residual vectors. The pooled per-component RMSE common in the literature equals rms_vector_error divided by sqrt(3) for atom weighting.per_configuration_mean_vector_errors, per_configuration_rms_vector_errors and per_configuration_component_rmse are computed within each configuration with every atom of the configuration weighted equally; they are independent of weighting.species_labels are the species labels, sorted by code point; the per_species_* members follow this order. per_species_component_maximum_absolute_error and per_species_component_percentile95_absolute_error are unweighted.weighting atom) component_bias, component_mae, component_rmse and component_maximum_absolute_error equal the derivation records of atomic_force.A null value means the quantity is not available or not recorded.
Examples:
JSON definition:
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"description": "Force prediction errors of a model against reference forces over a set of configurations; atoms are matched in order between reference and prediction.\n\nAll errors are predicted minus reference, in eV/angstrom, per Cartesian component in x, y, z order (dimension `dim_spatial`). Dimension `_httk_dim_configurations` has one entry per configuration in input order; dimension `_httk_dim_species` has one entry per species label.\n\n**Requirements/Conventions**:\n\n- `weighting` is `atom` (every atom weighted equally) or `configuration` (every configuration given equal total weight). It applies to the weighted statistics: `component_bias`, `component_mae`, `component_rmse`, `mean_vector_error`, `rms_vector_error`, and the per-species bias, MAE and RMSE (which condition and renormalize the same weights on atoms of that species).\n- `count` is the total number of atoms (force residual vectors); `per_species_count` is the number of atoms of each species.\n- `component_*` are the statistics of the pooled residual components (bias, mean absolute error, root mean square error, maximum absolute error, 95th percentile absolute error with linear interpolation). `component_maximum_absolute_error` and `component_percentile95_absolute_error` are unweighted under every weighting.\n- `mean_vector_error` and `rms_vector_error` are the weighted mean and weighted root mean square of the Euclidean norms of the residual vectors. The pooled per-component RMSE common in the literature equals `rms_vector_error` divided by sqrt(3) for `atom` weighting.\n- `per_configuration_mean_vector_errors`, `per_configuration_rms_vector_errors` and `per_configuration_component_rmse` are computed within each configuration with every atom of the configuration weighted equally; they are independent of `weighting`.\n- `species_labels` are the species labels, sorted by code point; the `per_species_*` members follow this order. `per_species_component_maximum_absolute_error` and `per_species_component_percentile95_absolute_error` are unweighted.\n- For the natural population (`weighting` atom) `component_bias`, `component_mae`, `component_rmse` and `component_maximum_absolute_error` equal the derivation records of `atomic_force`.\n\nA null value means the quantity is not available or not recorded.",
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