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) | 7.246 | 9.243 | 24.544 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.785 | 9.309 | 24.163 | 90.00 | 90.00 | 90.00 | -1166.514 eV | 1.44% | Download CIF |
| MACE-OFF | P212121 (19) | 6.965 | 9.154 | 24.308 | 90.00 | 90.00 | 90.00 | -159746.011 kJ/mol | 0.97% | Download CIF |
| UMA Best | P212121 (19) | 7.164 | 9.308 | 24.486 | 90.00 | 90.00 | 90.00 | -1162.817 eV | 0.35% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.020 | 8.513 | 24.479 | 90.00 | 90.00 | 90.00 | -1167.718 eV | 1.88% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.924 | 8.778 | 24.892 | 90.00 | 90.00 | 90.00 | -159747.049 kJ/mol | 1.82% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.131 | 8.874 | 25.448 | 90.00 | 90.00 | 90.00 | -1162.830 eV | 1.54% | 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.