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) | 7.289 | 12.267 | 22.715 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.151 | 12.004 | 21.342 | 90.00 | 90.00 | 90.00 | -1321.873 eV | 1.68% | Download CIF |
| MACE-OFF | P212121 (19) | 7.003 | 11.998 | 22.349 | 90.00 | 90.00 | 90.00 | -133565.108 kJ/mol | 1.29% | Download CIF |
| UMA Best | P212121 (19) | 7.229 | 12.172 | 22.696 | 90.00 | 90.00 | 90.00 | -1314.546 eV | 0.28% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.108 | 12.081 | 21.381 | 90.00 | 90.00 | 90.00 | -1321.834 eV | 1.65% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.998 | 12.087 | 22.472 | 90.00 | 90.00 | 90.00 | -133565.047 kJ/mol | 1.09% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.146 | 12.262 | 22.739 | 90.00 | 90.00 | 90.00 | -1314.338 eV | 0.35% | 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.