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) | 7.915 | 8.081 | 12.595 | 81.76 | 79.31 | 81.39 | - | - | Download CIF |
| MACE | P-1 (2) | 7.581 | 7.896 | 12.442 | 83.29 | 79.86 | 81.13 | -496.246 eV | 1.50% | Download CIF |
| MACE-OFF | P-1 (2) | 7.234 | 8.177 | 12.152 | 80.15 | 79.35 | 83.79 | -59039.965 kJ/mol | 2.59% | Download CIF |
| UMA Best | P-1 (2) | 7.893 | 8.052 | 12.559 | 81.77 | 79.27 | 81.45 | -494.447 eV | 0.16% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.279 | 8.198 | 12.294 | 80.33 | 78.21 | 81.96 | -496.154 eV | 2.26% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.268 | 8.283 | 12.078 | 79.48 | 79.27 | 82.83 | -59039.948 kJ/mol | 2.81% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.552 | 8.212 | 12.396 | 79.82 | 78.68 | 83.20 | -494.376 eV | 1.70% | 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.