# Energy Prediction on MD17 Ethanol Source: [Energy Prediction on MD17 Ethanol]() Collection index: [llms.txt]() Data updated: 2026-02-26T05:49:30.561Z Evaluation of model performance on predicting the molecular energy for the Ethanol molecule using 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 | Energy Prediction | | Dataset (including any stated split) | MD17 Ethanol | | Metric | MAE (kcal/mol) | | Unit | SCALAR | | 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: SCALAR. ## Recorded results | Method | MAE (kcal/mol) | Result date | Report paper | | --- | --- | --- | --- | | 2F-Dis. | 0.0065 | Not recorded | 68fa754f1e209131cea6703d | | MACE | 0.0092 | Not recorded | 68fa754f1e209131cea6703d | | Allegro | 0.0092 | Not recorded | 68fa754f1e209131cea6703d | | GDML | 0.05 | Not recorded | 68fa3a9a1e209131ce8cbe9b | | SchNet | 0.05 | Not recorded | 68fa3a9a1e209131ce8cbe9b | | PhysNet | 0.05 | Not recorded | 68fa3a9a1e209131ce8cbe9b | | PhysNet-ens5 | 0.05 | Not recorded | 68fa3a9a1e209131ce8cbe9b | | FCHL19 | 0.054 | Not recorded | 68fa3f321e209131ce8eb863 | | PhysNet | 0.059 | Not recorded | 68fa3f321e209131ce8eb863 | | PaiNN | 0.063 | Not recorded | 68fa3f321e209131ce8eb863 | | PaiNN | 0.064 | Not recorded | 68fa3f321e209131ce8eb863 | | DimeNet | 0.064 | Not recorded | 68fa3f321e209131ce8eb863 | | sGDML | 0.07 | Not recorded | 68fa3f321e209131ce8eb863 | | SchNet | 0.08 | Not recorded | 68fa3f321e209131ce8eb863 | ### 2F-Dis. MAE (kcal/mol): 0.0065. Result ID: 6993879a3a6c314849169b94. [Reporting paper]() [Method origin paper]() [Implementation]() Recorded evaluation configuration: {"k":2}. This record does not assert independent reproduction. ### MACE MAE (kcal/mol): 0.0092. Result ID: 6993879a3a6c314849169b92. [Reporting paper]() [Method origin paper]() [Implementation]() Recorded evaluation configuration: Not recorded. This record does not assert independent reproduction. ### Allegro MAE (kcal/mol): 0.0092. Result ID: 6993879a3a6c314849169b93. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: Not recorded. This record does not assert independent reproduction. ### GDML MAE (kcal/mol): 0.05. Result ID: 698b97de7a967eddb76fde0f. [Reporting paper]() Recorded evaluation configuration: {"Training Supervision":"forces only","Training Set Size":"50k"}. This record does not assert independent reproduction. ### SchNet MAE (kcal/mol): 0.05. Result ID: 698b97de7a967eddb76fde10. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Training Supervision":"energies and forces","Training Set Size":"50k"}. This record does not assert independent reproduction. ### PhysNet MAE (kcal/mol): 0.05. Result ID: 698b97de7a967eddb76fde11. [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): 0.05. Result ID: 698b97de7a967eddb76fde12. [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. ### FCHL19 MAE (kcal/mol): 0.054. Result ID: 698c5d7437894ef7d9cddd12. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Training Supervision":"energies & forces"}. This record does not assert independent reproduction. ### PhysNet MAE (kcal/mol): 0.059. Result ID: 698c5d7437894ef7d9cddd10. [Reporting paper]() [Method origin paper]() [Implementation]() Recorded evaluation configuration: {"Training Supervision":"energies & forces"}. This record does not assert independent reproduction. ### PaiNN MAE (kcal/mol): 0.063. Result ID: 698c5d7437894ef7d9cddd13. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Training Supervision":"energies & forces"}. This record does not assert independent reproduction. ### PaiNN MAE (kcal/mol): 0.064. Result ID: 698c5d7437894ef7d9cddd0e. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Training Supervision":"forces only"}. This record does not assert independent reproduction. ### DimeNet MAE (kcal/mol): 0.064. Result ID: 698c5d7437894ef7d9cddd11. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Training Supervision":"energies & forces"}. This record does not assert independent reproduction. ### sGDML MAE (kcal/mol): 0.07. Result ID: 698c5d7437894ef7d9cddd0d. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Training Supervision":"forces only"}. This record does not assert independent reproduction. ### SchNet MAE (kcal/mol): 0.08. Result ID: 698c5d7437894ef7d9cddd0f. [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.