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) | 8.235 | 9.944 | 23.942 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.983 | 9.841 | 22.365 | 90.00 | 90.00 | 90.00 | -1311.609 eV | 1.78% | Download CIF |
| MACE-OFF | P212121 (19) | 7.995 | 9.857 | 23.183 | 90.00 | 90.00 | 90.00 | -119194.216 kJ/mol | 1.16% | Download CIF |
| UMA Best | P212121 (19) | 8.236 | 9.948 | 23.947 | 90.00 | 90.00 | 90.00 | -1308.863 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.828 | 10.000 | 22.729 | 90.00 | 90.00 | 90.00 | -1311.286 eV | 1.76% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.993 | 10.049 | 23.097 | 90.00 | 90.00 | 90.00 | -119194.138 kJ/mol | 1.25% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.133 | 10.095 | 23.489 | 90.00 | 90.00 | 90.00 | -1308.784 eV | 0.77% | 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.