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) | 8.180 | 11.532 | 16.402 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.095 | 11.225 | 16.144 | 90.00 | 90.00 | 90.00 | -1023.195 eV | 0.88% | Download CIF |
| MACE-OFF | P212121 (19) | 8.105 | 11.413 | 16.236 | 90.00 | 90.00 | 90.00 | -122645.585 kJ/mol | 0.49% | Download CIF |
| UMA Best | P212121 (19) | 8.182 | 11.537 | 16.411 | 90.00 | 90.00 | 90.00 | -1020.743 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.195 | 11.163 | 15.922 | 90.00 | 90.00 | 90.00 | -1023.153 eV | 1.05% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.054 | 11.377 | 16.202 | 90.00 | 90.00 | 90.00 | -122645.580 kJ/mol | 0.68% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.170 | 11.513 | 16.393 | 90.00 | 90.00 | 90.00 | -1020.732 eV | 0.06% | 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.