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) | 11.480 | 14.124 | 20.212 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 11.681 | 14.202 | 19.784 | 90.00 | 90.00 | 90.00 | -2251.952 eV | 0.74% | Download CIF |
| MACE-OFF | Pbca (61) | 11.147 | 14.011 | 20.062 | 90.00 | 90.00 | 90.00 | -233345.067 kJ/mol | 0.74% | Download CIF |
| UMA Best | Pbca (61) | 11.465 | 14.121 | 20.215 | 90.00 | 90.00 | 90.00 | -2245.170 eV | 0.03% | Download CIF |
| GAFF+MACE | Pbca (61) | 12.021 | 14.069 | 19.154 | 90.00 | 90.00 | 90.00 | -2252.292 eV | 1.72% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 11.342 | 13.885 | 19.960 | 90.00 | 90.00 | 90.00 | -233344.992 kJ/mol | 0.69% | Download CIF |
| GAFF+UMA | Pbca (61) | 11.504 | 14.051 | 20.273 | 90.00 | 90.00 | 90.00 | -2244.867 eV | 0.17% | 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.