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) | 10.856 | 11.936 | 21.163 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 10.972 | 11.785 | 19.651 | 90.00 | 90.00 | 90.00 | -1785.453 eV | 1.58% | Download CIF |
| MACE-OFF | P212121 (19) | 10.814 | 11.406 | 20.521 | 90.00 | 90.00 | 90.00 | -199816.962 kJ/mol | 1.31% | Download CIF |
| UMA Best | P212121 (19) | 10.893 | 11.794 | 21.040 | 90.00 | 90.00 | 90.00 | -1777.856 eV | 0.35% | Download CIF |
| GAFF+MACE | P212121 (19) | 11.028 | 11.901 | 19.183 | 90.00 | 90.00 | 90.00 | -1785.517 eV | 1.87% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 10.850 | 11.492 | 20.234 | 90.00 | 90.00 | 90.00 | -199816.961 kJ/mol | 1.36% | Download CIF |
| GAFF+UMA | P212121 (19) | 10.938 | 11.829 | 20.460 | 90.00 | 90.00 | 90.00 | -1777.901 eV | 0.83% | 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.