# Energy and force prediction on MD17 Benzene (test) Source: [Energy and force prediction on MD17 Benzene (test)]() Collection index: [llms.txt]() Data updated: 2026-02-26T05:42:03.061Z Evaluation of models on predicting molecular energies and forces using the test split of the Benzene 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 | Energy and force prediction | | Dataset (including any stated split) | MD17 Benzene (test) | | Metric | Energy MAE (kcal/mol) | | 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 - [Energy MAE (kcal/mol)](): Lower is better; unit: SCALAR. - [Force MAE (kcal/mol/Å)](): Lower is better; unit: SCALAR. ## Recorded results | Method | Energy MAE (kcal/mol) | Result date | Report paper | | --- | --- | --- | --- | | DTNN | 0.04 | Not recorded | 68fa36ec1e209131ce8ae0cf | | DTNN | 0.04 | Not recorded | 68fa37711e209131ce8b26e6 | | GDML | 0.07 | Not recorded | 68fa36ec1e209131ce8ae0cf | | SchNet | 0.07 | Not recorded | 68fa36ec1e209131ce8ae0cf | | GDML | 0.07 | Not recorded | 68fa37711e209131ce8b26e6 | | SchNet | 0.07 | Not recorded | 68fa37711e209131ce8b26e6 | | SchNet | 0.08 | Not recorded | 68fa36ec1e209131ce8ae0cf | | SchNet | 0.08 | Not recorded | 68fa36ec1e209131ce8ae0cf | | SchNet | 0.08 | Not recorded | 68fa37711e209131ce8b26e6 | | SchNet | 0.08 | Not recorded | 68fa37711e209131ce8b26e6 | | SchNet | 1.19 | Not recorded | 68fa36ec1e209131ce8ae0cf | | SchNet | 1.19 | Not recorded | 68fa37711e209131ce8b26e6 | ### DTNN Energy MAE (kcal/mol): 0.04. Result ID: 698b970a7a967eddb76fd934. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Training Examples (N)":"50,000","Training Signal":"Energy only"}. This record does not assert independent reproduction. ### DTNN Energy MAE (kcal/mol): 0.04. Result ID: 698c5cfe37894ef7d9cddbb3. [Reporting paper]() Recorded evaluation configuration: {"N\_train":"50k","Training data":"Energy"}. This record does not assert independent reproduction. ### GDML Energy MAE (kcal/mol): 0.07. Result ID: 698b970a7a967eddb76fd931. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Training Examples (N)":"1,000","Training Signal":"Forces only"}. This record does not assert independent reproduction. ### SchNet Energy MAE (kcal/mol): 0.07. Result ID: 698b970a7a967eddb76fd936. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Training Examples (N)":"50,000","Training Signal":"Energy and forces"}. This record does not assert independent reproduction. ### GDML Energy MAE (kcal/mol): 0.07. Result ID: 698c5cfe37894ef7d9cddbb1. [Reporting paper]() Recorded evaluation configuration: {"N\_train":"1k","Training data":"Energy & forces"}. This record does not assert independent reproduction. ### SchNet Energy MAE (kcal/mol): 0.07. Result ID: 698c5cfe37894ef7d9cddbb4. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"N\_train":"50k","Training data":"Energy & forces"}. This record does not assert independent reproduction. ### SchNet Energy MAE (kcal/mol): 0.08. Result ID: 698b970a7a967eddb76fd933. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Training Examples (N)":"1,000","Training Signal":"Energy and forces"}. This record does not assert independent reproduction. ### SchNet Energy MAE (kcal/mol): 0.08. Result ID: 698b970a7a967eddb76fd935. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Training Examples (N)":"50,000","Training Signal":"Energy only"}. This record does not assert independent reproduction. ### SchNet Energy MAE (kcal/mol): 0.08. Result ID: 698c5cfe37894ef7d9cddbb0. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"N\_train":"1k","Training data":"Energy & forces"}. This record does not assert independent reproduction. ### SchNet Energy MAE (kcal/mol): 0.08. Result ID: 698c5cfe37894ef7d9cddbb2. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"N\_train":"50k","Training data":"Energy"}. This record does not assert independent reproduction. ### SchNet Energy MAE (kcal/mol): 1.19. Result ID: 698b970a7a967eddb76fd932. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Training Examples (N)":"1,000","Training Signal":"Energy only"}. This record does not assert independent reproduction. ### SchNet Energy MAE (kcal/mol): 1.19. Result ID: 698c5cfe37894ef7d9cddbaf. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"N\_train":"1k","Training data":"Energy"}. This record does not assert independent reproduction. Page 1 of 1. This is an index page, not the full collection.