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Try to fix sign of scalar diffs and parity quantities in error analysis #336

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merged 3 commits into from
Aug 29, 2024
Merged

Try to fix sign of scalar diffs and parity quantities in error analysis #336

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605d4ec
Try to fix sign of scalar diffs and parity quantities in error analysis
bernstei Aug 20, 2024
26508fc
Add support for stress in wfl.fit.error
bernstei Aug 22, 2024
71424a4
Merge branch 'main' into fit_error_parity_sign
bernstei Aug 29, 2024
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18 changes: 9 additions & 9 deletions wfl/fit/error.py
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Original file line number Diff line number Diff line change
Expand Up @@ -41,7 +41,8 @@ def calc(inputs, calc_property_prefix, ref_property_prefix,
Returns
-------
errors: dict of RMSE and MAE for each category and property
diffs: dict with list of differences for each category and property
diffs: dict with list of differences for each category and property (signed for scalar
properties, norms for vectors)
parity: dict with "ref" and "calc" keys, each containing list of property values for
each category and property, for parity plots
"""
Expand Down Expand Up @@ -188,13 +189,13 @@ def _reshape_normalize(quant, prop, atoms, per_atom):

if len(diff.shape) != 2:
raise RuntimeError(f"Should never have diff.shape={diff.shape} with dim != 2 (prop {prop + atom_split_index_label})")
# compute norm along vector components
diff = np.linalg.norm(diff, axis=1)
if not per_component:
if diff.shape[1] > 1:
# compute norm along vector components
diff = np.linalg.norm(diff, axis=1)
if not per_component and selected_ref_quant.shape[1] > 1:
selected_ref_quant = np.linalg.norm(selected_ref_quant, axis=1)
selected_calc_quant = np.linalg.norm(selected_calc_quant, axis=1)


_dict_add([all_diffs, all_weights, all_parity["ref"], all_parity["calc"]],
[diff, _promote(weight, diff), selected_ref_quant, selected_calc_quant],
at_category, prop + atom_split_index_label)
Expand Down Expand Up @@ -380,16 +381,15 @@ def select_units(prop, plt_type, units_dict=None):
"energy/atom": {"parity": ("eV/at", 1.0), "error": ("meV/at", 1.0e3)},
"forces": {"parity": ("eV/Å", 1.0), "error": ("meV/Å", 1.0e3)},
"virial": {"parity": ("eV", 1.0), "error": ("meV", 1.0e3)},
"virial/atom": {"parity": ("eV/at", 1.0), "error": ("meV/at", 1.0e3)}
"virial/atom": {"parity": ("eV/at", 1.0), "error": ("meV/at", 1.0e3)},
"stress": {"parity": ("GPa", 1.0), "error": ("MPa", 1.0e3)},
}
if units_dict is None:
units_dict = {}
use_units_dict.update(units_dict)

if "virial" in prop:
prop = re.sub(r"/comp\b", "", prop)
prop = re.sub(r"/comp\b", "", prop)
if "forces" in prop:
prop = re.sub(r"/comp\b", "", prop)
prop = re.sub(r"/Z_\d+\b", "", prop)

if "energy" in prop:
Expand Down
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