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) | 5.042 | 8.016 | 9.284 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | P212121 (19) | 5.042 | 8.016 | 9.284 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P212121 (19) | 5.251 | 7.592 | 8.969 | 90.00 | 90.00 | 90.00 | -28814.308 kJ/mol | 2.14% | Download CIF |
| UMA | P212121 (19) | 5.027 | 7.999 | 9.275 | 90.00 | 90.00 | 90.00 | -254.349 eV | 0.10% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.042 | 8.016 | 9.284 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.309 | 7.824 | 8.691 | 90.00 | 90.00 | 90.00 | -28814.295 kJ/mol | 2.35% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.079 | 8.281 | 8.841 | 90.00 | 90.00 | 90.00 | -254.307 eV | 1.47% | 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.