Research map / Probabilistic and scientific modeling / Molecules and proteins
End-to-end Symmetry Preserving Inter-atomic Potential Energy Model for Finite and Extended Systems
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Measured effects reported in the paper
| What was changed | Where | Measured | Effect |
|---|---|---|---|
| replace DeePMD with smooth symmetry-preserving DeepPot-SE | PES model · MD17 Aspirin | force MAE: 19.1 -> 12.1 | Helped |
| replace DeePMD with DeepPot-SE | PES model · CoCrFeMnNi HEA unseen occupations | energy RMSE: 21.7 -> 5.29 | Helped |
| replace DeePMD with DeepPot-SE | PES model · MoS2 slab | energy RMSE: 17.2 -> 5.26 | Helped |
| replace DeePMD with DeepPot-SE | PES model · pyridine | energy RMSE: 0.43 -> 0.65 | Hurt |
| DeepPot-SE vs SchNet | PES model · MD17 molecules | energy/force MAE: 5.2 -> 6.7 | Hurt |
| train one unified model for all molecules instead of individual models (ablation) | DeepPot-SE · MD17 Aspirin | energy MAE: 6.7 -> 10.2 | Hurt |
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