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 | P21 (4) | 9.102 | 7.185 | 12.243 | 90.00 | 96.06 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.147 | 6.920 | 11.724 | 90.00 | 94.79 | 90.00 | -544.971 eV | 1.52% | Download CIF |
| MACE-OFF | P21 (4) | 8.867 | 7.067 | 12.029 | 90.00 | 95.29 | 90.00 | -63461.861 kJ/mol | 1.06% | Download CIF |
| UMA Best | P21 (4) | 9.057 | 7.141 | 12.178 | 90.00 | 95.84 | 90.00 | -541.491 eV | 0.29% | Download CIF |
| GAFF+MACE | P21 (4) | 9.253 | 6.913 | 11.553 | 90.00 | 94.65 | 90.00 | -544.970 eV | 1.98% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.788 | 7.104 | 11.938 | 90.00 | 93.66 | 90.00 | -63461.861 kJ/mol | 1.40% | Download CIF |
| GAFF+UMA | P21 (4) | 9.093 | 7.194 | 12.042 | 90.00 | 94.88 | 90.00 | -541.399 eV | 0.42% | 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.