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) | 31.878 | 7.144 | 7.431 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 31.455 | 7.112 | 7.451 | 90.00 | 90.00 | 90.00 | -1197.305 eV | 0.34% | Download CIF |
| MACE-OFF | Pca21 (29) | 31.816 | 7.128 | 7.249 | 90.00 | 90.00 | 90.00 | -120537.892 kJ/mol | 0.48% | Download CIF |
| UMA Best | Pca21 (29) | 31.888 | 7.146 | 7.432 | 90.00 | 90.00 | 90.00 | -1193.465 eV | 0.01% | Download CIF |
| GAFF+MACE | Pca21 (29) | 31.440 | 7.149 | 7.436 | 90.00 | 90.00 | 90.00 | -1197.341 eV | 0.25% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 31.970 | 7.174 | 7.197 | 90.00 | 90.00 | 90.00 | -120537.764 kJ/mol | 0.64% | Download CIF |
| GAFF+UMA | Pca21 (29) | 31.951 | 7.173 | 7.404 | 90.00 | 90.00 | 90.00 | -1193.438 eV | 0.17% | 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.