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) | 5.382 | 12.160 | 26.226 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.321 | 11.909 | 25.998 | 90.00 | 90.00 | 90.00 | -1184.706 eV | 0.68% | Download CIF |
| MACE-OFF | P212121 (19) | 5.307 | 12.097 | 25.806 | 90.00 | 90.00 | 90.00 | -119079.560 kJ/mol | 0.58% | Download CIF |
| UMA Best | P212121 (19) | 5.376 | 12.145 | 26.148 | 90.00 | 90.00 | 90.00 | -1178.454 eV | 0.09% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.312 | 11.746 | 26.088 | 90.00 | 90.00 | 90.00 | -1184.910 eV | 0.87% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.067 | 12.485 | 26.089 | 90.00 | 90.00 | 90.00 | -119079.480 kJ/mol | 1.51% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.177 | 12.705 | 26.499 | 90.00 | 90.00 | 90.00 | -1178.196 eV | 1.56% | 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.