Table 2 Performance of VisNet Model trained on varying data amounts from AIMD-Chig.

From: AIMD-Chig: Exploring the conformational space of a 166-atom protein Chignolin with ab initio molecular dynamics

Data amount

Energy MAE (kcal/mol)

Force MAE (kcal/mol*Å−1)

1%

102.43

3.783

5%

3.782

0.549

30%

1.453

0.280

100%

0.738

0.195

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