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) | 6.516 | 8.201 | 20.670 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.468 | 8.043 | 20.357 | 90.00 | 90.00 | 90.00 | -724.088 eV | 0.69% | Download CIF |
| MACE-OFF | P212121 (19) | 6.361 | 8.227 | 20.108 | 90.00 | 90.00 | 90.00 | -112740.577 kJ/mol | 0.90% | Download CIF |
| UMA Best | P212121 (19) | 6.533 | 8.224 | 20.721 | 90.00 | 90.00 | 90.00 | -718.408 eV | 0.13% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.520 | 8.001 | 20.281 | 90.00 | 90.00 | 90.00 | -724.085 eV | 0.73% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.319 | 8.258 | 20.214 | 90.00 | 90.00 | 90.00 | -112740.549 kJ/mol | 0.99% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.477 | 8.251 | 20.940 | 90.00 | 90.00 | 90.00 | -718.405 eV | 0.42% | 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.