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 | Aea2 (41) | 9.248 | 12.961 | 6.152 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Aea2 (41) | 8.751 | 12.881 | 5.918 | 90.00 | 90.00 | 90.00 | -478.746 eV | 1.63% | Download CIF |
| MACE-OFF | Aea2 (41) | 9.087 | 12.978 | 5.958 | 90.00 | 90.00 | 90.00 | -89857.181 kJ/mol | 0.84% | Download CIF |
| UMA Best | Aea2 (41) | 9.396 | 13.055 | 6.226 | 90.00 | 90.00 | 90.00 | -475.007 eV | 0.59% | Download CIF |
| GAFF+MACE | Aea2 (41) | 8.761 | 12.868 | 5.903 | 90.00 | 90.00 | 90.00 | -239.369 eV | 1.67% | Download CIF |
| GAFF+MACE-OFF | Pc (7) | 7.136 | 9.091 | 5.961 | 90.00 | 114.69 | 90.00 | -44928.586 kJ/mol | 11.59% | Download CIF |
| GAFF+UMA | Pc (7) | 7.274 | 9.380 | 6.207 | 90.00 | 115.25 | 90.00 | -237.487 eV | 10.65% | 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.