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) | 7.301 | 11.978 | 21.671 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.178 | 12.154 | 20.381 | 90.00 | 90.00 | 90.00 | -1246.875 eV | 1.52% | Download CIF |
| MACE-OFF | P212121 (19) | 7.276 | 11.749 | 21.229 | 90.00 | 90.00 | 90.00 | -141391.727 kJ/mol | 0.71% | Download CIF |
| UMA Best | P212121 (19) | 7.303 | 11.983 | 21.676 | 90.00 | 90.00 | 90.00 | -1238.350 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.262 | 12.061 | 20.249 | 90.00 | 90.00 | 90.00 | -1246.805 eV | 1.30% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.450 | 11.500 | 20.888 | 90.00 | 90.00 | 90.00 | -141391.779 kJ/mol | 1.61% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.478 | 11.722 | 21.262 | 90.00 | 90.00 | 90.00 | -1238.302 eV | 1.07% | 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.