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) | 5.824 | 7.010 | 14.225 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.534 | 7.139 | 13.728 | 90.00 | 90.00 | 90.00 | -337.893 eV | 1.72% | Download CIF |
| MACE-OFF Best | P212121 (19) | 5.789 | 6.988 | 14.216 | 90.00 | 90.00 | 90.00 | -63286.138 kJ/mol | 0.16% | Download CIF |
| UMA | P212121 (19) | 5.894 | 7.227 | 14.154 | 90.00 | 90.00 | 90.00 | -335.772 eV | 0.80% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.414 | 7.615 | 13.377 | 90.00 | 90.00 | 90.00 | -337.906 eV | 3.61% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.735 | 6.977 | 14.346 | 90.00 | 90.00 | 90.00 | -63286.130 kJ/mol | 0.47% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.844 | 7.180 | 14.248 | 90.00 | 90.00 | 90.00 | -335.760 eV | 0.49% | 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.