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) | 10.219 | 11.367 | 17.692 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.915 | 10.659 | 17.716 | 90.00 | 90.00 | 90.00 | -1372.526 eV | 1.56% | Download CIF |
| MACE-OFF | P212121 (19) | 9.999 | 11.060 | 17.428 | 90.00 | 90.00 | 90.00 | -151854.984 kJ/mol | 1.06% | Download CIF |
| UMA Best | P212121 (19) | 10.224 | 11.370 | 17.700 | 90.00 | 90.00 | 90.00 | -1366.423 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.984 | 10.886 | 17.646 | 90.00 | 90.00 | 90.00 | -1372.228 eV | 1.13% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.983 | 11.049 | 17.632 | 90.00 | 90.00 | 90.00 | -151854.899 kJ/mol | 0.91% | Download CIF |
| GAFF+UMA | P212121 (19) | 10.097 | 11.231 | 17.951 | 90.00 | 90.00 | 90.00 | -1366.273 eV | 0.64% | 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.