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) | 10.615 | 11.021 | 44.347 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 10.519 | 10.957 | 42.829 | 90.00 | 90.00 | 90.00 | -3508.765 eV | 0.82% | Download CIF |
| MACE-OFF | P212121 (19) | 10.319 | 10.784 | 43.196 | 90.00 | 90.00 | 90.00 | -339143.977 kJ/mol | 1.25% | Download CIF |
| UMA Best | P212121 (19) | 10.583 | 11.000 | 44.013 | 90.00 | 90.00 | 90.00 | -3496.436 eV | 0.21% | Download CIF |
| GAFF+MACE | P212121 (19) | 10.475 | 10.768 | 44.507 | 90.00 | 90.00 | 90.00 | -3508.071 eV | 0.66% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 10.454 | 10.698 | 44.632 | 90.00 | 90.00 | 90.00 | -339143.224 kJ/mol | 0.85% | Download CIF |
| GAFF+UMA | P212121 (19) | 10.621 | 10.845 | 45.194 | 90.00 | 90.00 | 90.00 | -3495.711 eV | 0.59% | 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.