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) | 9.268 | 19.164 | 9.728 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 9.046 | 18.521 | 9.585 | 90.00 | 90.00 | 90.00 | -1047.003 eV | 1.20% | Download CIF |
| MACE-OFF | Pca21 (29) | 9.212 | 18.342 | 9.641 | 90.00 | 90.00 | 90.00 | -200631.020 kJ/mol | 0.96% | Download CIF |
| UMA Best | Pca21 (29) | 9.329 | 19.240 | 9.816 | 90.00 | 90.00 | 90.00 | -1040.591 eV | 0.33% | Download CIF |
| GAFF+MACE | Pca21 (29) | 8.852 | 18.705 | 9.572 | 90.00 | 90.00 | 90.00 | -1047.008 eV | 1.42% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 9.274 | 18.142 | 9.705 | 90.00 | 90.00 | 90.00 | -200631.027 kJ/mol | 0.94% | Download CIF |
| GAFF+UMA | Pca21 (29) | 9.137 | 19.721 | 9.725 | 90.00 | 90.00 | 90.00 | -1040.404 eV | 0.73% | 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.