# Force Prediction on MD17 Naphthalene Source: [Force Prediction on MD17 Naphthalene]() Collection index: [llms.txt]() Data updated: 2026-02-26T05:49:30.681Z Evaluation of model performance on predicting atomic forces for the Naphthalene molecule subset from the MD17 dataset. 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 | Force Prediction | | Dataset (including any stated split) | MD17 Naphthalene | | Metric | MAE (kcal/mol/Å) | | Unit | SCALAR | | Direction | Lower is better | | Results loaded | 12 of 12 | | 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/Å)](): Lower is better; unit: SCALAR. ## Recorded results | Method | MAE (kcal/mol/Å) | Result date | Report paper | | --- | --- | --- | --- | | GDML | 0.03 | Not recorded | 68fa3a9a1e209131ce8cbe9b | | PhysNet-ens5 | 0.03 | Not recorded | 68fa3a9a1e209131ce8cbe9b | | PhysNet | 0.04 | Not recorded | 68fa3a9a1e209131ce8cbe9b | | PaiNN | 0.077 | Not recorded | 68fa3f321e209131ce8eb863 | | PaiNN | 0.083 | Not recorded | 68fa3f321e209131ce8eb863 | | NequIP | 0.096 | Not recorded | 68fa3f321e209131ce8eb863 | | SchNet | 0.11 | Not recorded | 68fa3a9a1e209131ce8cbe9b | | sGDML | 0.11 | Not recorded | 68fa3f321e209131ce8eb863 | | FCHL19 | 0.151 | Not recorded | 68fa3f321e209131ce8eb863 | | DimeNet | 0.215 | Not recorded | 68fa3f321e209131ce8eb863 | | PhysNet | 0.31 | Not recorded | 68fa3f321e209131ce8eb863 | | SchNet | 0.58 | Not recorded | 68fa3f321e209131ce8eb863 | ### GDML MAE (kcal/mol/Å): 0.03. Result ID: 698b97de7a967eddb76fde21. [Reporting paper]() Recorded evaluation configuration: {"Training Supervision":"forces only","Training Set Size":"50k"}. This record does not assert independent reproduction. ### PhysNet-ens5 MAE (kcal/mol/Å): 0.03. Result ID: 698b97de7a967eddb76fde24. [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. ### PhysNet MAE (kcal/mol/Å): 0.04. Result ID: 698b97de7a967eddb76fde23. [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. ### PaiNN MAE (kcal/mol/Å): 0.077. Result ID: 698c5d7437894ef7d9cddd2c. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Training Supervision":"forces only"}. This record does not assert independent reproduction. ### PaiNN MAE (kcal/mol/Å): 0.083. Result ID: 698c5d7437894ef7d9cddd31. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Training Supervision":"energies & forces"}. This record does not assert independent reproduction. ### NequIP MAE (kcal/mol/Å): 0.096. Result ID: 698c5d7437894ef7d9cddd2b. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Training Supervision":"forces only"}. This record does not assert independent reproduction. ### SchNet MAE (kcal/mol/Å): 0.11. Result ID: 698b97de7a967eddb76fde22. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Training Supervision":"energies and forces","Training Set Size":"50k"}. This record does not assert independent reproduction. ### sGDML MAE (kcal/mol/Å): 0.11. Result ID: 698c5d7437894ef7d9cddd2a. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Training Supervision":"forces only"}. This record does not assert independent reproduction. ### FCHL19 MAE (kcal/mol/Å): 0.151. Result ID: 698c5d7437894ef7d9cddd30. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Training Supervision":"energies & forces"}. This record does not assert independent reproduction. ### DimeNet MAE (kcal/mol/Å): 0.215. Result ID: 698c5d7437894ef7d9cddd2f. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Training Supervision":"energies & forces"}. This record does not assert independent reproduction. ### PhysNet MAE (kcal/mol/Å): 0.31. Result ID: 698c5d7437894ef7d9cddd2e. [Reporting paper]() [Method origin paper]() [Implementation]() Recorded evaluation configuration: {"Training Supervision":"energies & forces"}. This record does not assert independent reproduction. ### SchNet MAE (kcal/mol/Å): 0.58. Result ID: 698c5d7437894ef7d9cddd2d. [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.