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at the moment at the end for train/fine tuning mace presents two error tables.
2025-06-24 04:50:56.195 INFO: Error-table on TRAIN and VALID:
+--------------+---------------------+------------------+-------------------+---------------------------------------+
| config_type | RMSE E / meV / atom | RMSE F / meV / A | relative F RMSE % | RMSE Stress (Virials) / meV / A (A^3) |
+--------------+---------------------+------------------+-------------------+---------------------------------------+
and
2025-06-24 04:51:10.505 INFO: Error-table on TEST:
+----------------------+---------------------+------------------+-------------------+---------------------------------------+
| config_type | RMSE E / meV / atom | RMSE F / meV / A | relative F RMSE % | RMSE Stress (Virials) / meV / A (A^3) |
+----------------------+---------------------+------------------+-------------------+---------------------------------------+
for valid and train presents an overall performance while for test a split one per config_type. would be more consistent in my opinion to have both information for all three tables.
This discussion was converted from issue #1033 on June 25, 2025 09:46.
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at the moment at the end for train/fine tuning mace presents two error tables.
and
for valid and train presents an overall performance while for test a split one per config_type. would be more consistent in my opinion to have both information for all three tables.
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