switch to eV/atom and eV/angstrom everywhere

molmod · Jun 13, 2024 · 035129f · 035129f
1 parent 4189062
commit 035129f
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Showing 2 changed files with 4 additions and 4 deletions.
diff --git a/psiflow/learning.py b/psiflow/learning.py
@@ -111,8 +111,8 @@ def __init__(
         reference: Reference,
         path_output: Union[str, Path],
         train_valid_split: float = 0.9,
-        error_thresholds_for_reset: Union[list, tuple] = (20, 200),
-        error_thresholds_for_discard: Union[list, tuple] = (30, 600),
+        error_thresholds_for_reset: Union[list, tuple] = (0.02, 0.2),
+        error_thresholds_for_discard: Union[list, tuple] = (0.03, 0.6),
         wandb_project: Optional[str] = None,
         wandb_group: Optional[str] = None,
         initial_data: Optional[Dataset] = None,

diff --git a/psiflow/metrics.py b/psiflow/metrics.py
@@ -103,8 +103,8 @@ def _parse_walker_log(
         data.status[i] = statuses[i]
         data.temperature[i] = temperatures[i]
         data.time[i] = times[i]
-        data.e_rmse[i] = errors[i][0] * 1000  # meV / atom
-        data.f_rmse[i] = errors[i][1] * 1000  # meV / angstrom
+        data.e_rmse[i] = errors[i][0]
+        data.f_rmse[i] = errors[i][1]
         data.reset[i] = resets[i]
         if "identifier" in names:
             data.identifier[i] = identifiers[i]