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) | 7.095 | 11.984 | 16.212 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.307 | 11.804 | 16.143 | 90.00 | 90.00 | 90.00 | -963.672 eV | 0.82% | Download CIF |
| MACE-OFF | P212121 (19) | 7.102 | 11.643 | 16.244 | 90.00 | 90.00 | 90.00 | -115626.786 kJ/mol | 0.53% | Download CIF |
| UMA | P212121 (19) | 7.137 | 12.029 | 16.296 | 90.00 | 90.00 | 90.00 | -961.005 eV | 0.25% | Download CIF |
| GAFF+MACE Best | P212121 (19) | 7.155 | 11.964 | 16.254 | 90.00 | 90.00 | 90.00 | -963.464 eV | 0.21% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.910 | 11.945 | 16.361 | 90.00 | 90.00 | 90.00 | -115626.518 kJ/mol | 0.64% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.069 | 11.961 | 16.543 | 90.00 | 90.00 | 90.00 | -960.922 eV | 0.44% | 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.