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) | 10.592 | 11.930 | 21.625 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 10.613 | 11.966 | 21.763 | 90.00 | 90.00 | 90.00 | -1829.845 eV | 0.19% | Download CIF |
| MACE-OFF | P212121 (19) | 10.413 | 11.902 | 21.246 | 90.00 | 90.00 | 90.00 | -228238.827 kJ/mol | 0.61% | Download CIF |
| UMA Best | P212121 (19) | 10.613 | 11.950 | 21.662 | 90.00 | 90.00 | 90.00 | -1826.239 eV | 0.09% | Download CIF |
| GAFF+MACE | P212121 (19) | 10.585 | 11.960 | 22.064 | 90.00 | 90.00 | 90.00 | -1829.858 eV | 0.39% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 10.413 | 11.902 | 21.246 | 90.00 | 90.00 | 90.00 | -228238.827 kJ/mol | 0.61% | Download CIF |
| GAFF+UMA | P212121 (19) | 10.631 | 11.968 | 21.721 | 90.00 | 90.00 | 90.00 | -1826.228 eV | 0.19% | 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.