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) | 12.605 | 14.771 | 18.376 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 12.385 | 14.550 | 17.949 | 90.00 | 90.00 | 90.00 | -2285.980 eV | 0.93% | Download CIF |
| MACE-OFF | P212121 (19) | 12.492 | 14.468 | 17.845 | 90.00 | 90.00 | 90.00 | -246022.273 kJ/mol | 0.97% | Download CIF |
| UMA Best | P212121 (19) | 12.607 | 14.773 | 18.378 | 90.00 | 90.00 | 90.00 | -2277.718 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 12.438 | 14.527 | 17.865 | 90.00 | 90.00 | 90.00 | -2285.980 eV | 0.96% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 12.551 | 14.438 | 17.817 | 90.00 | 90.00 | 90.00 | -246022.269 kJ/mol | 0.95% | Download CIF |
| GAFF+UMA | P212121 (19) | 12.746 | 14.717 | 18.226 | 90.00 | 90.00 | 90.00 | -2277.538 eV | 0.38% | 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.