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) | 8.276 | 18.868 | 22.971 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.864 | 18.896 | 22.289 | 90.00 | 90.00 | 90.00 | -2489.269 eV | 1.35% | Download CIF |
| MACE-OFF | P212121 (19) | 8.201 | 18.696 | 22.756 | 90.00 | 90.00 | 90.00 | -266654.576 kJ/mol | 0.46% | Download CIF |
| UMA Best | P212121 (19) | 8.277 | 18.870 | 22.974 | 90.00 | 90.00 | 90.00 | -2482.084 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.824 | 18.800 | 22.177 | 90.00 | 90.00 | 90.00 | -2489.092 eV | 1.55% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.921 | 18.875 | 22.471 | 90.00 | 90.00 | 90.00 | -266654.292 kJ/mol | 1.08% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.106 | 19.180 | 22.587 | 90.00 | 90.00 | 90.00 | -2481.575 eV | 0.90% | 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.