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 | P-1 (2) | 7.167 | 8.425 | 12.035 | 78.24 | 80.69 | 89.96 | - | - | Download CIF |
| MACE | P-1 (2) | 7.276 | 8.532 | 11.840 | 102.47 | 99.23 | 90.11 | -518.970 eV | 4.71% | Download CIF |
| MACE-OFF | P-1 (2) | 7.169 | 8.185 | 11.881 | 78.00 | 82.41 | 89.21 | -55182.037 kJ/mol | 0.95% | Download CIF |
| UMA Best | P-1 (2) | 7.223 | 8.468 | 12.065 | 78.23 | 80.69 | 89.99 | -516.829 eV | 0.26% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.361 | 8.532 | 11.803 | 102.52 | 99.73 | 90.26 | -518.974 eV | 5.02% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.179 | 8.185 | 11.861 | 77.89 | 82.42 | 89.41 | -55182.042 kJ/mol | 0.99% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.286 | 8.418 | 12.121 | 78.37 | 79.97 | 90.00 | -516.814 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.