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Virials log #922

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2c625ba
fix for: returning zero stress instead of None caused incorrect valid…
vue1999 Apr 14, 2025
73f4a1d
print error tables for virials and formatting
vue1999 Apr 16, 2025
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2 changes: 1 addition & 1 deletion mace/modules/utils.py
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Original file line number Diff line number Diff line change
Expand Up @@ -56,7 +56,7 @@ def compute_forces_virials(
create_graph=training, # Create graph for second derivative
allow_unused=True,
)
stress = torch.zeros_like(displacement)
stress = None
if compute_stress and virials is not None:
cell = cell.view(-1, 3, 3)
volume = torch.linalg.det(cell).abs().unsqueeze(-1)
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4 changes: 4 additions & 0 deletions mace/tools/tables_utils.py
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Original file line number Diff line number Diff line change
Expand Up @@ -148,6 +148,7 @@ def create_error_table(
)
elif (
table_type == "PerAtomRMSEstressvirials"
and "rmse_stress" in metrics
and metrics["rmse_stress"] is not None
):
table.add_row(
Expand All @@ -161,6 +162,7 @@ def create_error_table(
)
elif (
table_type == "PerAtomRMSEstressvirials"
and "rmse_virials" in metrics
and metrics["rmse_virials"] is not None
):
table.add_row(
Expand All @@ -174,6 +176,7 @@ def create_error_table(
)
elif (
table_type == "PerAtomMAEstressvirials"
and "mae_stress" in metrics
and metrics["mae_stress"] is not None
):
table.add_row(
Expand All @@ -187,6 +190,7 @@ def create_error_table(
)
elif (
table_type == "PerAtomMAEstressvirials"
and "mae_virials" in metrics
and metrics["mae_virials"] is not None
):
table.add_row(
Expand Down
4 changes: 4 additions & 0 deletions mace/tools/train.py
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Original file line number Diff line number Diff line change
Expand Up @@ -68,6 +68,7 @@ def valid_err_log(
)
elif (
log_errors == "PerAtomRMSEstressvirials"
and "rmse_stress" in eval_metrics
and eval_metrics["rmse_stress"] is not None
):
error_e = eval_metrics["rmse_e_per_atom"] * 1e3
Expand All @@ -78,6 +79,7 @@ def valid_err_log(
)
elif (
log_errors == "PerAtomRMSEstressvirials"
and "rmse_virials_per_atom" in eval_metrics
and eval_metrics["rmse_virials_per_atom"] is not None
):
error_e = eval_metrics["rmse_e_per_atom"] * 1e3
Expand All @@ -88,6 +90,7 @@ def valid_err_log(
)
elif (
log_errors == "PerAtomMAEstressvirials"
and "mae_stress_per_atom" in eval_metrics
and eval_metrics["mae_stress_per_atom"] is not None
):
error_e = eval_metrics["mae_e_per_atom"] * 1e3
Expand All @@ -98,6 +101,7 @@ def valid_err_log(
)
elif (
log_errors == "PerAtomMAEstressvirials"
and "mae_virials_per_atom" in eval_metrics
and eval_metrics["mae_virials_per_atom"] is not None
):
error_e = eval_metrics["mae_e_per_atom"] * 1e3
Expand Down
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