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) | 7.986 | 10.009 | 15.361 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.795 | 9.727 | 12.580 | 90.00 | 90.00 | 90.00 | -793.400 eV | 3.89% | Download CIF |
| MACE-OFF | P212121 (19) | 7.900 | 9.734 | 14.820 | 90.00 | 90.00 | 90.00 | -109842.601 kJ/mol | 1.22% | Download CIF |
| UMA Best | P212121 (19) | 7.984 | 9.839 | 15.238 | 90.00 | 90.00 | 90.00 | -788.787 eV | 0.42% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.953 | 9.637 | 12.731 | 90.00 | 90.00 | 90.00 | -793.143 eV | 3.54% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.738 | 10.065 | 14.261 | 90.00 | 90.00 | 90.00 | -109842.677 kJ/mol | 1.81% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.742 | 10.291 | 14.704 | 90.00 | 90.00 | 90.00 | -788.531 eV | 1.69% | 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.