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Merge pull request #658 from vue1999/main
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Increasing loss output digits
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@ilyes319
ilyes319 authored Oct 29, 2024
2 parents defcb19 + 8c59792 commit 29a076a
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2 changes: 1 addition & 1 deletion README.md
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Expand Up @@ -315,7 +315,7 @@ We are happy to accept pull requests under an [MIT license](https://choosealicen

If you use this code, please cite our papers:

```text
```bibtex
@inproceedings{Batatia2022mace,
title={{MACE}: Higher Order Equivariant Message Passing Neural Networks for Fast and Accurate Force Fields},
author={Ilyes Batatia and David Peter Kovacs and Gregor N. C. Simm and Christoph Ortner and Gabor Csanyi},
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20 changes: 10 additions & 10 deletions mace/tools/train.py
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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:8.4f}, RMSE_E_per_atom={error_e:8.1f} meV, RMSE_F={error_f:8.1f} meV / A"
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"
)
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:8.4f}, RMSE_E_per_atom={error_e:8.1f} meV, RMSE_F={error_f:8.1f} meV / A, RMSE_stress={error_stress:8.1f} meV / A^3",
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",
)
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:8.4f}, RMSE_E_per_atom={error_e:8.1f} meV, RMSE_F={error_f:8.1f} meV / A, RMSE_virials_per_atom={error_virials:8.1f} meV",
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",
)
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:8.4f}, MAE_E_per_atom={error_e:8.1f} meV, MAE_F={error_f:8.1f} meV / A, MAE_stress={error_stress:8.1f} meV / A^3"
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"
)
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:8.4f}, MAE_E_per_atom={error_e:8.1f} meV, MAE_F={error_f:8.1f} meV / A, MAE_virials={error_virials:8.1f} meV"
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"
)
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:8.4f}, RMSE_E={error_e:8.1f} meV, RMSE_F={error_f:8.1f} meV / A",
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",
)
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:8.4f}, MAE_E_per_atom={error_e:8.1f} meV, MAE_F={error_f:8.1f} meV / A",
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",
)
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:8.4f}, MAE_E={error_e:8.1f} meV, MAE_F={error_f:8.1f} meV / A",
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",
)
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:8.4f}, RMSE_MU_per_atom={error_mu:8.2f} mDebye",
f"{inintial_phrase}: head: {valid_loader_name}, loss={valid_loss:8.8f}, RMSE_MU_per_atom={error_mu:8.2f} 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:8.4f}, RMSE_E_per_atom={error_e:8.1f} meV, RMSE_F={error_f:8.1f} meV / A, RMSE_Mu_per_atom={error_mu:8.2f} mDebye",
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",
)


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