# Force Prediction on MD17 Malonaldehyde Source: [Force Prediction on MD17 Malonaldehyde]() Collection index: [llms.txt]() Data updated: 2026-02-26T05:49:30.770Z Evaluation of models on predicting atomic forces for the Malonaldehyde 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 Malonaldehyde | | Metric | MAE (kcal/mol/Å) | | Unit | SCALAR | | Direction | Lower is better | | Results loaded | 15 of 15 | | 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 | | --- | --- | --- | --- | | PhysNet-ens5 | 0.03 | Not recorded | 68fa3a9a1e209131ce8cbe9b | | PhysNet | 0.04 | Not recorded | 68fa3a9a1e209131ce8cbe9b | | 2F-Dis. | 0.0782 | Not recorded | 68fa754f1e209131cea6703d | | SchNet | 0.08 | Not recorded | 68fa3a9a1e209131ce8cbe9b | | Allegro | 0.083 | Not recorded | 68fa754f1e209131cea6703d | | GDML | 0.09 | Not recorded | 68fa3a9a1e209131ce8cbe9b | | MACE | 0.0945 | Not recorded | 68fa754f1e209131cea6703d | | FCHL19 | 0.245 | Not recorded | 68fa3f321e209131ce8eb863 | | PhysNet | 0.319 | Not recorded | 68fa3f321e209131ce8eb863 | | PaiNN | 0.319 | Not recorded | 68fa3f321e209131ce8eb863 | | NequIP | 0.337 | Not recorded | 68fa3f321e209131ce8eb863 | | PaiNN | 0.344 | Not recorded | 68fa3f321e209131ce8eb863 | | DimeNet | 0.383 | Not recorded | 68fa3f321e209131ce8eb863 | | sGDML | 0.41 | Not recorded | 68fa3f321e209131ce8eb863 | | SchNet | 0.66 | Not recorded | 68fa3f321e209131ce8eb863 | ### PhysNet-ens5 MAE (kcal/mol/Å): 0.03. Result ID: 698b97de7a967eddb76fde1c. [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: 698b97de7a967eddb76fde1b. [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. ### 2F-Dis. MAE (kcal/mol/Å): 0.0782. Result ID: 6993879a3a6c314849169b9d. [Reporting paper]() [Method origin paper]() [Implementation]() Recorded evaluation configuration: {"k":2}. This record does not assert independent reproduction. ### SchNet MAE (kcal/mol/Å): 0.08. Result ID: 698b97de7a967eddb76fde1a. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Training Supervision":"energies and forces","Training Set Size":"50k"}. This record does not assert independent reproduction. ### Allegro MAE (kcal/mol/Å): 0.083. Result ID: 6993879a3a6c314849169b9c. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: Not recorded. This record does not assert independent reproduction. ### GDML MAE (kcal/mol/Å): 0.09. Result ID: 698b97de7a967eddb76fde19. [Reporting paper]() Recorded evaluation configuration: {"Training Supervision":"forces only","Training Set Size":"50k"}. This record does not assert independent reproduction. ### MACE MAE (kcal/mol/Å): 0.0945. Result ID: 6993879a3a6c314849169b9b. [Reporting paper]() [Method origin paper]() [Implementation]() Recorded evaluation configuration: Not recorded. This record does not assert independent reproduction. ### FCHL19 MAE (kcal/mol/Å): 0.245. Result ID: 698c5d7437894ef7d9cddd21. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Training Supervision":"energies & forces"}. This record does not assert independent reproduction. ### PhysNet MAE (kcal/mol/Å): 0.319. Result ID: 698c5d7437894ef7d9cddd1f. [Reporting paper]() [Method origin paper]() [Implementation]() Recorded evaluation configuration: {"Training Supervision":"energies & forces"}. This record does not assert independent reproduction. ### PaiNN MAE (kcal/mol/Å): 0.319. Result ID: 698c5d7437894ef7d9cddd22. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Training Supervision":"energies & forces"}. This record does not assert independent reproduction. ### NequIP MAE (kcal/mol/Å): 0.337. Result ID: 698c5d7437894ef7d9cddd1c. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Training Supervision":"forces only"}. This record does not assert independent reproduction. ### PaiNN MAE (kcal/mol/Å): 0.344. Result ID: 698c5d7437894ef7d9cddd1d. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Training Supervision":"forces only"}. This record does not assert independent reproduction. ### DimeNet MAE (kcal/mol/Å): 0.383. Result ID: 698c5d7437894ef7d9cddd20. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Training Supervision":"energies & forces"}. This record does not assert independent reproduction. ### sGDML MAE (kcal/mol/Å): 0.41. Result ID: 698c5d7437894ef7d9cddd1b. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Training Supervision":"forces only"}. This record does not assert independent reproduction. ### SchNet MAE (kcal/mol/Å): 0.66. Result ID: 698c5d7437894ef7d9cddd1e. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Training Supervision":"energies & forces"}. This record does not assert independent reproduction. Page 1 of 1. 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