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) | 8.821 | 11.977 | 14.713 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.626 | 11.148 | 14.844 | 90.00 | 90.00 | 90.00 | -1029.532 eV | 1.67% | Download CIF |
| MACE-OFF | P212121 (19) | 8.608 | 11.654 | 14.248 | 90.00 | 90.00 | 90.00 | -120320.989 kJ/mol | 1.38% | Download CIF |
| UMA Best | P212121 (19) | 8.745 | 11.888 | 14.640 | 90.00 | 90.00 | 90.00 | -1019.600 eV | 0.35% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.583 | 11.222 | 14.789 | 90.00 | 90.00 | 90.00 | -1029.480 eV | 1.59% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.581 | 11.586 | 14.206 | 90.00 | 90.00 | 90.00 | -120320.923 kJ/mol | 1.57% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.776 | 11.773 | 14.500 | 90.00 | 90.00 | 90.00 | -1019.387 eV | 0.61% | 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.