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use .4g as format gives better float representation for numbers in tr… #679

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use .4g as format gives better float representation for numbers in tr… #679

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98347f3
use .4g as format gives better float representation for numbers in tr…
Nov 9, 2024
7eb12b7
format results table too to .4g
alinelena Nov 14, 2024
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74 changes: 37 additions & 37 deletions mace/tools/tables_utils.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -127,18 +127,18 @@ def create_error_table(
table.add_row(
[
name,
f"{metrics['rmse_e'] * 1000:8.1f}",
f"{metrics['rmse_f'] * 1000:8.1f}",
f"{metrics['rel_rmse_f']:8.2f}",
f"{metrics['rmse_e'] * 1000:.4g}",
f"{metrics['rmse_f'] * 1000:.4g}",
f"{metrics['rel_rmse_f']:.4g}",
]
)
elif table_type == "PerAtomRMSE":
table.add_row(
[
name,
f"{metrics['rmse_e_per_atom'] * 1000:8.1f}",
f"{metrics['rmse_f'] * 1000:8.1f}",
f"{metrics['rel_rmse_f']:8.2f}",
f"{metrics['rmse_e_per_atom'] * 1000:.4g}",
f"{metrics['rmse_f'] * 1000:.4g}",
f"{metrics['rel_rmse_f']:.4g}",
]
)
elif (
Expand All @@ -148,10 +148,10 @@ def create_error_table(
table.add_row(
[
name,
f"{metrics['rmse_e_per_atom'] * 1000:8.1f}",
f"{metrics['rmse_f'] * 1000:8.1f}",
f"{metrics['rel_rmse_f']:8.2f}",
f"{metrics['rmse_stress'] * 1000:8.1f}",
f"{metrics['rmse_e_per_atom'] * 1000:.4g}",
f"{metrics['rmse_f'] * 1000:.4g}",
f"{metrics['rel_rmse_f']:.4g}",
f"{metrics['rmse_stress'] * 1000:.4g}",
]
)
elif (
Expand All @@ -161,10 +161,10 @@ def create_error_table(
table.add_row(
[
name,
f"{metrics['rmse_e_per_atom'] * 1000:8.1f}",
f"{metrics['rmse_f'] * 1000:8.1f}",
f"{metrics['rel_rmse_f']:8.2f}",
f"{metrics['rmse_virials'] * 1000:8.1f}",
f"{metrics['rmse_e_per_atom'] * 1000:.4g}",
f"{metrics['rmse_f'] * 1000:.4g}",
f"{metrics['rel_rmse_f']:.4g}",
f"{metrics['rmse_virials'] * 1000:.4g}",
]
)
elif (
Expand All @@ -174,10 +174,10 @@ def create_error_table(
table.add_row(
[
name,
f"{metrics['mae_e_per_atom'] * 1000:8.1f}",
f"{metrics['mae_f'] * 1000:8.1f}",
f"{metrics['rel_mae_f']:8.2f}",
f"{metrics['mae_stress'] * 1000:8.1f}",
f"{metrics['mae_e_per_atom'] * 1000:.4g}",
f"{metrics['mae_f'] * 1000:.4g}",
f"{metrics['rel_mae_f']:.4g}",
f"{metrics['mae_stress'] * 1000:.4g}",
]
)
elif (
Expand All @@ -187,55 +187,55 @@ def create_error_table(
table.add_row(
[
name,
f"{metrics['mae_e_per_atom'] * 1000:8.1f}",
f"{metrics['mae_f'] * 1000:8.1f}",
f"{metrics['rel_mae_f']:8.2f}",
f"{metrics['mae_virials'] * 1000:8.1f}",
f"{metrics['mae_e_per_atom'] * 1000:.4g}",
f"{metrics['mae_f'] * 1000:.4g}",
f"{metrics['rel_mae_f']:.4g}",
f"{metrics['mae_virials'] * 1000:.4g}",
]
)
elif table_type == "TotalMAE":
table.add_row(
[
name,
f"{metrics['mae_e'] * 1000:8.1f}",
f"{metrics['mae_f'] * 1000:8.1f}",
f"{metrics['rel_mae_f']:8.2f}",
f"{metrics['mae_e'] * 1000:.4g}",
f"{metrics['mae_f'] * 1000:.4g}",
f"{metrics['rel_mae_f']:.4g}",
]
)
elif table_type == "PerAtomMAE":
table.add_row(
[
name,
f"{metrics['mae_e_per_atom'] * 1000:8.1f}",
f"{metrics['mae_f'] * 1000:8.1f}",
f"{metrics['rel_mae_f']:8.2f}",
f"{metrics['mae_e_per_atom'] * 1000:.4g}",
f"{metrics['mae_f'] * 1000:.4g}",
f"{metrics['rel_mae_f']:.4g}",
]
)
elif table_type == "DipoleRMSE":
table.add_row(
[
name,
f"{metrics['rmse_mu_per_atom'] * 1000:8.2f}",
f"{metrics['rel_rmse_mu']:8.1f}",
f"{metrics['rmse_mu_per_atom'] * 1000:.4g}",
f"{metrics['rel_rmse_mu']:.4g}",
]
)
elif table_type == "DipoleMAE":
table.add_row(
[
name,
f"{metrics['mae_mu_per_atom'] * 1000:8.2f}",
f"{metrics['rel_mae_mu']:8.1f}",
f"{metrics['mae_mu_per_atom'] * 1000:.4g}",
f"{metrics['rel_mae_mu']:.4g}",
]
)
elif table_type == "EnergyDipoleRMSE":
table.add_row(
[
name,
f"{metrics['rmse_e_per_atom'] * 1000:8.1f}",
f"{metrics['rmse_f'] * 1000:8.1f}",
f"{metrics['rel_rmse_f']:8.1f}",
f"{metrics['rmse_mu_per_atom'] * 1000:8.1f}",
f"{metrics['rel_rmse_mu']:8.1f}",
f"{metrics['rmse_e_per_atom'] * 1000:.4g}",
f"{metrics['rmse_f'] * 1000:.4g}",
f"{metrics['rel_rmse_f']:.4g}",
f"{metrics['rmse_mu_per_atom'] * 1000:.4g}",
f"{metrics['rel_rmse_mu']:.4g}",
]
)
return table
20 changes: 10 additions & 10 deletions mace/tools/train.py
View file
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Original file line number Diff line number Diff line change
Expand Up @@ -60,7 +60,7 @@ def valid_err_log(
error_e = eval_metrics["rmse_e_per_atom"] * 1e3
error_f = eval_metrics["rmse_f"] * 1e3
logging.info(
f"{inintial_phrase}: head: {valid_loader_name}, loss={valid_loss:8.8f}, RMSE_E_per_atom={error_e:8.2f} meV, RMSE_F={error_f:8.2f} meV / A"
f"{inintial_phrase}: head: {valid_loader_name}, loss={valid_loss:.4g}, RMSE_E_per_atom={error_e:.4g} meV, RMSE_F={error_f:.4g} meV / A"
)
elif (
log_errors == "PerAtomRMSEstressvirials"
Expand All @@ -70,7 +70,7 @@ def valid_err_log(
error_f = eval_metrics["rmse_f"] * 1e3
error_stress = eval_metrics["rmse_stress"] * 1e3
logging.info(
f"{inintial_phrase}: head: {valid_loader_name}, loss={valid_loss:8.8f}, RMSE_E_per_atom={error_e:8.2f} meV, RMSE_F={error_f:8.2f} meV / A, RMSE_stress={error_stress:8.2f} meV / A^3",
f"{inintial_phrase}: head: {valid_loader_name}, loss={valid_loss:.4g}, RMSE_E_per_atom={error_e:.4g} meV, RMSE_F={error_f:.4g} meV / A, RMSE_stress={error_stress:.4g} meV / A^3",
)
elif (
log_errors == "PerAtomRMSEstressvirials"
Expand All @@ -80,7 +80,7 @@ def valid_err_log(
error_f = eval_metrics["rmse_f"] * 1e3
error_virials = eval_metrics["rmse_virials_per_atom"] * 1e3
logging.info(
f"{inintial_phrase}: head: {valid_loader_name}, loss={valid_loss:8.8f}, RMSE_E_per_atom={error_e:8.2f} meV, RMSE_F={error_f:8.2f} meV / A, RMSE_virials_per_atom={error_virials:8.2f} meV",
f"{inintial_phrase}: head: {valid_loader_name}, loss={valid_loss:.4g}, RMSE_E_per_atom={error_e:.4g} meV, RMSE_F={error_f:.4g} meV / A, RMSE_virials_per_atom={error_virials:.4g} meV",
)
elif (
log_errors == "PerAtomMAEstressvirials"
Expand All @@ -90,7 +90,7 @@ def valid_err_log(
error_f = eval_metrics["mae_f"] * 1e3
error_stress = eval_metrics["mae_stress"] * 1e3
logging.info(
f"{inintial_phrase}: loss={valid_loss:8.8f}, MAE_E_per_atom={error_e:8.2f} meV, MAE_F={error_f:8.2f} meV / A, MAE_stress={error_stress:8.2f} meV / A^3"
f"{inintial_phrase}: loss={valid_loss:.4g}, MAE_E_per_atom={error_e:.4g} meV, MAE_F={error_f:.4g} meV / A, MAE_stress={error_stress:.4g} meV / A^3"
)
elif (
log_errors == "PerAtomMAEstressvirials"
Expand All @@ -100,37 +100,37 @@ def valid_err_log(
error_f = eval_metrics["mae_f"] * 1e3
error_virials = eval_metrics["mae_virials"] * 1e3
logging.info(
f"{inintial_phrase}: loss={valid_loss:8.8f}, MAE_E_per_atom={error_e:8.2f} meV, MAE_F={error_f:8.2f} meV / A, MAE_virials={error_virials:8.2f} meV"
f"{inintial_phrase}: loss={valid_loss:.4g}, MAE_E_per_atom={error_e:.4g} meV, MAE_F={error_f:.4g} meV / A, MAE_virials={error_virials:.4g} meV"
)
elif log_errors == "TotalRMSE":
error_e = eval_metrics["rmse_e"] * 1e3
error_f = eval_metrics["rmse_f"] * 1e3
logging.info(
f"{inintial_phrase}: head: {valid_loader_name}, loss={valid_loss:8.8f}, RMSE_E={error_e:8.2f} meV, RMSE_F={error_f:8.2f} meV / A",
f"{inintial_phrase}: head: {valid_loader_name}, loss={valid_loss:.4g}, RMSE_E={error_e:.4g} meV, RMSE_F={error_f:.4g} meV / A",
)
elif log_errors == "PerAtomMAE":
error_e = eval_metrics["mae_e_per_atom"] * 1e3
error_f = eval_metrics["mae_f"] * 1e3
logging.info(
f"{inintial_phrase}: head: {valid_loader_name}, loss={valid_loss:8.8f}, MAE_E_per_atom={error_e:8.2f} meV, MAE_F={error_f:8.2f} meV / A",
f"{inintial_phrase}: head: {valid_loader_name}, loss={valid_loss:.4g}, MAE_E_per_atom={error_e:.4g} meV, MAE_F={error_f:.4g} meV / A",
)
elif log_errors == "TotalMAE":
error_e = eval_metrics["mae_e"] * 1e3
error_f = eval_metrics["mae_f"] * 1e3
logging.info(
f"{inintial_phrase}: head: {valid_loader_name}, loss={valid_loss:8.8f}, MAE_E={error_e:8.2f} meV, MAE_F={error_f:8.2f} meV / A",
f"{inintial_phrase}: head: {valid_loader_name}, loss={valid_loss:.4g}, MAE_E={error_e:.4g} meV, MAE_F={error_f:.4g} meV / A",
)
elif log_errors == "DipoleRMSE":
error_mu = eval_metrics["rmse_mu_per_atom"] * 1e3
logging.info(
f"{inintial_phrase}: head: {valid_loader_name}, loss={valid_loss:8.8f}, RMSE_MU_per_atom={error_mu:8.2f} mDebye",
f"{inintial_phrase}: head: {valid_loader_name}, loss={valid_loss:.4g}, RMSE_MU_per_atom={error_mu:.4g} mDebye",
)
elif log_errors == "EnergyDipoleRMSE":
error_e = eval_metrics["rmse_e_per_atom"] * 1e3
error_f = eval_metrics["rmse_f"] * 1e3
error_mu = eval_metrics["rmse_mu_per_atom"] * 1e3
logging.info(
f"{inintial_phrase}: head: {valid_loader_name}, loss={valid_loss:8.8f}, RMSE_E_per_atom={error_e:8.2f} meV, RMSE_F={error_f:8.2f} meV / A, RMSE_Mu_per_atom={error_mu:8.2f} mDebye",
f"{inintial_phrase}: head: {valid_loader_name}, loss={valid_loss:.4g}, RMSE_E_per_atom={error_e:.4g} meV, RMSE_F={error_f:.4g} meV / A, RMSE_Mu_per_atom={error_mu:.4g} mDebye",
)


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