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 | Pbca (61) | 12.294 | 12.950 | 17.613 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 11.709 | 13.234 | 16.994 | 90.00 | 90.00 | 90.00 | -1841.863 eV | 1.74% | Download CIF |
| MACE-OFF | Pbca (61) | 12.020 | 12.716 | 16.963 | 90.00 | 90.00 | 90.00 | -215746.232 kJ/mol | 1.29% | Download CIF |
| UMA Best | Pbca (61) | 12.205 | 12.990 | 17.376 | 90.00 | 90.00 | 90.00 | -1834.414 eV | 0.40% | Download CIF |
| GAFF+MACE | Pbca (61) | 11.718 | 13.266 | 16.920 | 90.00 | 90.00 | 90.00 | -1841.870 eV | 1.84% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 12.406 | 12.608 | 16.607 | 90.00 | 90.00 | 90.00 | -215746.057 kJ/mol | 1.54% | Download CIF |
| GAFF+UMA | Pbca (61) | 12.611 | 17.053 | 12.672 | 90.00 | 90.00 | 90.00 | -1833.895 eV | 10.38% | 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.