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) | 7.716 | 11.092 | 14.677 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.612 | 10.756 | 14.245 | 90.00 | 90.00 | 90.00 | -900.794 eV | 1.22% | Download CIF |
| MACE-OFF | P212121 (19) | 7.566 | 10.933 | 14.474 | 90.00 | 90.00 | 90.00 | -113805.086 kJ/mol | 0.79% | Download CIF |
| UMA Best | P212121 (19) | 7.672 | 11.124 | 14.662 | 90.00 | 90.00 | 90.00 | -894.004 eV | 0.16% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.679 | 10.824 | 14.114 | 90.00 | 90.00 | 90.00 | -900.761 eV | 1.12% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.671 | 10.934 | 14.408 | 90.00 | 90.00 | 90.00 | -113805.069 kJ/mol | 0.64% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.765 | 11.178 | 14.637 | 90.00 | 90.00 | 90.00 | -893.815 eV | 0.28% | 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.