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) | 7.297 | 14.526 | 12.197 | 90.00 | 103.51 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.268 | 14.502 | 11.844 | 90.00 | 101.09 | 90.00 | -814.201 eV | 0.80% | Download CIF |
| MACE-OFF | P21 (4) | 7.090 | 14.390 | 12.115 | 90.00 | 103.19 | 90.00 | -108435.885 kJ/mol | 0.77% | Download CIF |
| UMA | P21 (4) | 7.245 | 14.506 | 12.135 | 90.00 | 103.29 | 90.00 | -812.032 eV | 0.25% | Download CIF |
| GAFF+MACE | P21 (4) | 7.251 | 14.538 | 11.875 | 90.00 | 99.35 | 90.00 | -814.106 eV | 0.94% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.142 | 14.364 | 12.242 | 90.00 | 102.17 | 90.00 | -108435.824 kJ/mol | 0.72% | Download CIF |
| GAFF+UMA Best | P21 (4) | 7.290 | 14.516 | 12.188 | 90.00 | 103.44 | 90.00 | -811.841 eV | 0.05% | 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.