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) | 6.240 | 7.282 | 29.731 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.250 | 7.294 | 29.812 | 90.00 | 90.00 | 90.00 | -963.795 eV | 0.10% | Download CIF |
| MACE-OFF | P212121 (19) | 5.981 | 7.145 | 29.632 | 90.00 | 90.00 | 90.00 | -85547.209 kJ/mol | 1.06% | Download CIF |
| UMA Best | P212121 (19) | 6.243 | 7.283 | 29.751 | 90.00 | 90.00 | 90.00 | -959.977 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.036 | 7.576 | 30.396 | 90.00 | 90.00 | 90.00 | -963.491 eV | 1.59% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.942 | 7.224 | 30.123 | 90.00 | 90.00 | 90.00 | -85546.982 kJ/mol | 1.15% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.103 | 7.391 | 30.167 | 90.00 | 90.00 | 90.00 | -959.782 eV | 0.86% | 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.