# Energy and force prediction on MD17 Aspirin (test)

Source: [Energy and force prediction on MD17 Aspirin (test)](<https://www.sota2.com/research/sota/energy-and-force-prediction-on-md17-aspirin-test>)

Collection index: [llms.txt](<https://www.sota2.com/research/llms.txt>)

Data updated: 2026-02-26T05:45:28.653Z

Evaluation of model performance on predicting the molecular energy and forces for the Aspirin molecule using the test split of 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 Aspirin (test) |
| Metric | Force MAE (kcal/mol/Å) |
| Unit | SCALAR |
| Direction | Lower is better |
| Results loaded | 9 of 9 |
| 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

- [Force MAE (kcal/mol/Å)](<https://www.sota2.com/research/sota/energy-and-force-prediction-on-md17-aspirin-test.md?metric=Force%20MAE%20(kcal%2Fmol%2F%C3%85)>): Lower is better; unit: SCALAR.

- [Energy MAE (kcal/mol)](<https://www.sota2.com/research/sota/energy-and-force-prediction-on-md17-aspirin-test.md?metric=Energy%20MAE%20(kcal%2Fmol)>): Lower is better; unit: SCALAR.

## Recorded results

| Method | Force MAE (kcal/mol/Å) | Result date | Report paper |
| --- | --- | --- | --- |
| GDML | 0.02 | Not recorded | 68fa3a9a1e209131ce8cbe9b |
| PhysNet-ens5 | 0.04 | Not recorded | 68fa3a9a1e209131ce8cbe9b |
| PhysNet | 0.06 | Not recorded | 68fa3a9a1e209131ce8cbe9b |
| SchNet | 0.33 | Not recorded | 68fa36ec1e209131ce8ae0cf |
| SchNet | 0.33 | Not recorded | 68fa3a9a1e209131ce8cbe9b |
| GDML | 0.99 | Not recorded | 68fa36ec1e209131ce8ae0cf |
| SchNet | 1.35 | Not recorded | 68fa36ec1e209131ce8ae0cf |
| SchNet | 23.54 | Not recorded | 68fa36ec1e209131ce8ae0cf |

### GDML

Force MAE (kcal/mol/Å): 0.02. Result ID: 698c5d3737894ef7d9cddc66.

[Reporting paper](<https://www.sota2.com/research/paper/68fa3a9a1e209131ce8cbe9b.md>)

Recorded evaluation configuration: {"Training Supervision":"forces only","Training Set Size":"50k"}. This record does not assert independent reproduction.

### PhysNet-ens5

Force MAE (kcal/mol/Å): 0.04. Result ID: 698c5d3737894ef7d9cddc69.

[Reporting paper](<https://www.sota2.com/research/paper/68fa3a9a1e209131ce8cbe9b.md>)

[Method origin paper](<https://www.sota2.com/research/paper/68fa3a9a1e209131ce8cbe9b.md>)

[Implementation](<https://github.com/MeuwlyGroup/PhysNet>)

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

Force MAE (kcal/mol/Å): 0.06. Result ID: 698c5d3737894ef7d9cddc68.

[Reporting paper](<https://www.sota2.com/research/paper/68fa3a9a1e209131ce8cbe9b.md>)

[Method origin paper](<https://www.sota2.com/research/paper/68fa3a9a1e209131ce8cbe9b.md>)

[Implementation](<https://github.com/MeuwlyGroup/PhysNet>)

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.

### SchNet

Force MAE (kcal/mol/Å): 0.33. Result ID: 698b970a7a967eddb76fd94d.

[Reporting paper](<https://www.sota2.com/research/paper/68fa36ec1e209131ce8ae0cf.md>)

[Method origin paper](<https://www.sota2.com/research/paper/68fa36ec1e209131ce8ae0cf.md>)

Recorded evaluation configuration: {"Training Examples (N)":"50,000","Training Signal":"Energy and forces"}. This record does not assert independent reproduction.

### SchNet

Force MAE (kcal/mol/Å): 0.33. Result ID: 698c5d3737894ef7d9cddc67.

[Reporting paper](<https://www.sota2.com/research/paper/68fa3a9a1e209131ce8cbe9b.md>)

[Method origin paper](<https://www.sota2.com/research/paper/68fa36ec1e209131ce8ae0cf.md>)

Recorded evaluation configuration: {"Training Supervision":"energies and forces","Training Set Size":"50k"}. This record does not assert independent reproduction.

### GDML

Force MAE (kcal/mol/Å): 0.99. Result ID: 698b970a7a967eddb76fd949.

[Reporting paper](<https://www.sota2.com/research/paper/68fa36ec1e209131ce8ae0cf.md>)

[Method origin paper](<https://www.sota2.com/research/paper/68fa35a51e209131ce8a37e2.md>)

Recorded evaluation configuration: {"Training Examples (N)":"1,000","Training Signal":"Forces only"}. This record does not assert independent reproduction.

### SchNet

Force MAE (kcal/mol/Å): 1.35. Result ID: 698b970a7a967eddb76fd94b.

[Reporting paper](<https://www.sota2.com/research/paper/68fa36ec1e209131ce8ae0cf.md>)

[Method origin paper](<https://www.sota2.com/research/paper/68fa36ec1e209131ce8ae0cf.md>)

Recorded evaluation configuration: {"Training Examples (N)":"1,000","Training Signal":"Energy and forces"}. This record does not assert independent reproduction.

### SchNet

Force MAE (kcal/mol/Å): 23.54. Result ID: 698b970a7a967eddb76fd94a.

[Reporting paper](<https://www.sota2.com/research/paper/68fa36ec1e209131ce8ae0cf.md>)

[Method origin paper](<https://www.sota2.com/research/paper/68fa36ec1e209131ce8ae0cf.md>)

Recorded evaluation configuration: {"Training Examples (N)":"1,000","Training Signal":"Energy only"}. This record does not assert independent reproduction.

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