# Energy Prediction on MD17 Naphthalene Source: [Energy Prediction on MD17 Naphthalene]() Collection index: [llms.txt]() Data updated: 2026-02-26T05:49:30.606Z Evaluation of model performance on predicting the molecular energy for the Naphthalene molecule using the MD17 dataset, typically measured by Mean Absolute Error (MAE). A research result applies to its stated dataset, split, metric and evaluation configuration. Compare like-for-like settings, preserve the metric's unit and direction, and distinguish paper-reported results from independent reproduction. The best result recorded here is not a claim of exhaustive, current global coverage. | Scope | Recorded value | | --- | --- | | Task | Energy Prediction | | Dataset (including any stated split) | MD17 Naphthalene | | Metric | MAE (kcal/mol) | | Unit | OTHER | | Direction | Lower is better | | Results loaded | 14 of 14 | | Coverage | All results currently returned for this benchmark | Evaluation settings may differ between results. The original papers and recorded configurations are needed to establish comparability. A shared metric name alone does not establish an identical protocol. ## Metrics - [MAE (kcal/mol)](): Lower is better; unit: OTHER. ## Recorded results | Method | MAE (kcal/mol) | Result date | Report paper | | --- | --- | --- | --- | | Allegro | 0.0046 | Not recorded | 68fa754f1e209131cea6703d | | 2F-Dis. | 0.0103 | Not recorded | 68fa754f1e209131cea6703d | | MACE | 0.0115 | Not recorded | 68fa754f1e209131cea6703d | | SchNet | 0.11 | Not recorded | 68fa3a9a1e209131ce8cbe9b | | PaiNN | 0.116 | Not recorded | 68fa3f321e209131ce8eb863 | | FCHL19 | 0.117 | Not recorded | 68fa3f321e209131ce8eb863 | | PaiNN | 0.117 | Not recorded | 68fa3f321e209131ce8eb863 | | GDML | 0.12 | Not recorded | 68fa3a9a1e209131ce8cbe9b | | PhysNet | 0.12 | Not recorded | 68fa3a9a1e209131ce8cbe9b | | PhysNet-ens5 | 0.12 | Not recorded | 68fa3a9a1e209131ce8cbe9b | | sGDML | 0.12 | Not recorded | 68fa3f321e209131ce8eb863 | | DimeNet | 0.122 | Not recorded | 68fa3f321e209131ce8eb863 | | PhysNet | 0.142 | Not recorded | 68fa3f321e209131ce8eb863 | | SchNet | 0.16 | Not recorded | 68fa3f321e209131ce8eb863 | ### Allegro MAE (kcal/mol): 0.0046. Result ID: 6993879a3a6c314849169b9f. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: Not recorded. This record does not assert independent reproduction. ### 2F-Dis. MAE (kcal/mol): 0.0103. Result ID: 6993879a3a6c314849169ba0. [Reporting paper]() [Method origin paper]() [Implementation]() Recorded evaluation configuration: {"k":2}. This record does not assert independent reproduction. ### MACE MAE (kcal/mol): 0.0115. Result ID: 6993879a3a6c314849169b9e. [Reporting paper]() [Method origin paper]() [Implementation]() Recorded evaluation configuration: Not recorded. This record does not assert independent reproduction. ### SchNet MAE (kcal/mol): 0.11. Result ID: 698b97de7a967eddb76fde1e. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Training Supervision":"energies and forces","Training Set Size":"50k"}. This record does not assert independent reproduction. ### PaiNN MAE (kcal/mol): 0.116. Result ID: 698c5d7437894ef7d9cddd24. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Training Supervision":"forces only"}. This record does not assert independent reproduction. ### FCHL19 MAE (kcal/mol): 0.117. Result ID: 698c5d7437894ef7d9cddd28. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Training Supervision":"energies & forces"}. This record does not assert independent reproduction. ### PaiNN MAE (kcal/mol): 0.117. Result ID: 698c5d7437894ef7d9cddd29. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Training Supervision":"energies & forces"}. This record does not assert independent reproduction. ### GDML MAE (kcal/mol): 0.12. Result ID: 698b97de7a967eddb76fde1d. [Reporting paper]() Recorded evaluation configuration: {"Training Supervision":"forces only","Training Set Size":"50k"}. This record does not assert independent reproduction. ### PhysNet MAE (kcal/mol): 0.12. Result ID: 698b97de7a967eddb76fde1f. [Reporting paper]() [Method origin paper]() [Implementation]() Recorded evaluation configuration: {"Training Supervision":"energies and forces","Training Set Size":"50k","Evaluation Mode":"averaged over five runs"}. This record does not assert independent reproduction. ### PhysNet-ens5 MAE (kcal/mol): 0.12. Result ID: 698b97de7a967eddb76fde20. [Reporting paper]() [Method origin paper]() [Implementation]() Recorded evaluation configuration: {"Training Supervision":"energies and forces","Training Set Size":"50k","Evaluation Mode":"ensemble of five models"}. This record does not assert independent reproduction. ### sGDML MAE (kcal/mol): 0.12. Result ID: 698c5d7437894ef7d9cddd23. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Training Supervision":"forces only"}. This record does not assert independent reproduction. ### DimeNet MAE (kcal/mol): 0.122. Result ID: 698c5d7437894ef7d9cddd27. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Training Supervision":"energies & forces"}. This record does not assert independent reproduction. ### PhysNet MAE (kcal/mol): 0.142. Result ID: 698c5d7437894ef7d9cddd26. [Reporting paper]() [Method origin paper]() [Implementation]() Recorded evaluation configuration: {"Training Supervision":"energies & forces"}. This record does not assert independent reproduction. ### SchNet MAE (kcal/mol): 0.16. Result ID: 698c5d7437894ef7d9cddd25. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Training Supervision":"energies & forces"}. This record does not assert independent reproduction. Page 1 of 1. This is an index page, not the full collection.