HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | Pca21 (29) | 32.730 | 5.802 | 7.929 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 32.545 | 5.787 | 7.857 | 90.00 | 90.00 | 90.00 | -1066.545 eV | 0.29% | Download CIF |
| MACE-OFF | Pca21 (29) | 32.773 | 5.685 | 7.794 | 90.00 | 90.00 | 90.00 | -118142.243 kJ/mol | 0.64% | Download CIF |
| UMA Best | Pca21 (29) | 32.853 | 5.783 | 8.001 | 90.00 | 90.00 | 90.00 | -1063.305 eV | 0.27% | Download CIF |
| GAFF+MACE | Pca21 (29) | 32.186 | 5.641 | 8.136 | 90.00 | 90.00 | 90.00 | -1066.496 eV | 1.17% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 32.413 | 5.449 | 8.194 | 90.00 | 90.00 | 90.00 | -118142.304 kJ/mol | 1.73% | Download CIF |
| GAFF+UMA | Pca21 (29) | 32.558 | 5.650 | 8.263 | 90.00 | 90.00 | 90.00 | -1063.209 eV | 1.23% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.