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) | 9.164 | 12.160 | 21.919 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.128 | 11.418 | 22.180 | 90.00 | 90.00 | 90.00 | -1646.859 eV | 1.28% | Download CIF |
| MACE-OFF | P212121 (19) | 9.094 | 11.938 | 21.795 | 90.00 | 90.00 | 90.00 | -226779.684 kJ/mol | 0.53% | Download CIF |
| UMA Best | P212121 (19) | 9.167 | 12.164 | 21.932 | 90.00 | 90.00 | 90.00 | -1639.348 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.223 | 11.391 | 22.028 | 90.00 | 90.00 | 90.00 | -1646.857 eV | 1.24% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.176 | 11.767 | 21.763 | 90.00 | 90.00 | 90.00 | -226779.707 kJ/mol | 0.68% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.287 | 11.984 | 22.045 | 90.00 | 90.00 | 90.00 | -1639.186 eV | 0.56% | 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.