# Force Prediction on MD17 Salicylic acid Source: [Force Prediction on MD17 Salicylic acid]() Collection index: [llms.txt]() Data updated: 2026-02-26T05:49:30.794Z Evaluation of model performance on predicting atomic forces for the Salicylic acid 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 Salicylic acid | | Metric | MAE (kcal/mol/Å) | | Unit | OTHER | | 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: OTHER. ## 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 | | Allegro | 0.0669 | Not recorded | 68fa754f1e209131cea6703d | | MACE | 0.0715 | Not recorded | 68fa754f1e209131cea6703d | | 2F-Dis. | 0.086 | Not recorded | 68fa754f1e209131cea6703d | | SchNet | 0.19 | Not recorded | 68fa3a9a1e209131ce8cbe9b | | PaiNN | 0.195 | Not recorded | 68fa3f321e209131ce8eb863 | | PaiNN | 0.209 | Not recorded | 68fa3f321e209131ce8eb863 | | FCHL19 | 0.221 | Not recorded | 68fa3f321e209131ce8eb863 | | NequIP | 0.238 | Not recorded | 68fa3f321e209131ce8eb863 | | sGDML | 0.28 | Not recorded | 68fa3f321e209131ce8eb863 | | PhysNet | 0.337 | Not recorded | 68fa3f321e209131ce8eb863 | | DimeNet | 0.374 | Not recorded | 68fa3f321e209131ce8eb863 | | SchNet | 0.85 | Not recorded | 68fa3f321e209131ce8eb863 | ### GDML MAE (kcal/mol/Å): 0.03. Result ID: 698b97de7a967eddb76fde2b. [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: 698b97de7a967eddb76fde2e. [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: 698b97de7a967eddb76fde2d. [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. ### Allegro MAE (kcal/mol/Å): 0.0669. Result ID: 6993879a3a6c314849169bae. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: Not recorded. This record does not assert independent reproduction. ### MACE MAE (kcal/mol/Å): 0.0715. Result ID: 6993879a3a6c314849169bad. [Reporting paper]() [Method origin paper]() [Implementation]() Recorded evaluation configuration: Not recorded. This record does not assert independent reproduction. ### 2F-Dis. MAE (kcal/mol/Å): 0.086. Result ID: 6993879a3a6c314849169baf. [Reporting paper]() [Method origin paper]() [Implementation]() Recorded evaluation configuration: {"k":2}. This record does not assert independent reproduction. ### SchNet MAE (kcal/mol/Å): 0.19. Result ID: 698b97de7a967eddb76fde2c. [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/Å): 0.195. Result ID: 698c5d7437894ef7d9cddd3b. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Training Supervision":"forces only"}. This record does not assert independent reproduction. ### PaiNN MAE (kcal/mol/Å): 0.209. Result ID: 698c5d7437894ef7d9cddd40. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Training Supervision":"energies & forces"}. This record does not assert independent reproduction. ### FCHL19 MAE (kcal/mol/Å): 0.221. Result ID: 698c5d7437894ef7d9cddd3f. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Training Supervision":"energies & forces"}. This record does not assert independent reproduction. ### NequIP MAE (kcal/mol/Å): 0.238. Result ID: 698c5d7437894ef7d9cddd3a. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Training Supervision":"forces only"}. This record does not assert independent reproduction. ### sGDML MAE (kcal/mol/Å): 0.28. Result ID: 698c5d7437894ef7d9cddd39. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Training Supervision":"forces only"}. This record does not assert independent reproduction. ### PhysNet MAE (kcal/mol/Å): 0.337. Result ID: 698c5d7437894ef7d9cddd3d. [Reporting paper]() [Method origin paper]() [Implementation]() Recorded evaluation configuration: {"Training Supervision":"energies & forces"}. This record does not assert independent reproduction. ### DimeNet MAE (kcal/mol/Å): 0.374. Result ID: 698c5d7437894ef7d9cddd3e. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Training Supervision":"energies & forces"}. This record does not assert independent reproduction. ### SchNet MAE (kcal/mol/Å): 0.85. Result ID: 698c5d7437894ef7d9cddd3c. [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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