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 | P212121 (19) | 4.965 | 8.898 | 20.607 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.233 | 8.947 | 19.454 | 90.00 | 90.00 | 90.00 | -624.824 eV | 1.92% | Download CIF |
| MACE-OFF | P212121 (19) | 4.971 | 8.860 | 19.827 | 90.00 | 90.00 | 90.00 | -112379.181 kJ/mol | 0.72% | Download CIF |
| UMA Best | P212121 (19) | 4.996 | 8.957 | 20.780 | 90.00 | 90.00 | 90.00 | -622.424 eV | 0.35% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.372 | 8.905 | 19.252 | 90.00 | 90.00 | 90.00 | -624.788 eV | 2.47% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.033 | 8.880 | 19.586 | 90.00 | 90.00 | 90.00 | -112379.128 kJ/mol | 1.09% | Download CIF |
| GAFF+UMA | P212121 (19) | 4.989 | 8.921 | 20.958 | 90.00 | 90.00 | 90.00 | -622.391 eV | 0.41% | 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.