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) | 8.399 | 28.667 | 11.271 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 8.438 | 28.691 | 10.880 | 90.00 | 90.00 | 90.00 | -1880.245 eV | 0.67% | Download CIF |
| MACE-OFF | Pbca (61) | 8.326 | 27.964 | 10.873 | 90.00 | 90.00 | 90.00 | -191550.855 kJ/mol | 1.14% | Download CIF |
| UMA Best | Pbca (61) | 8.445 | 28.500 | 11.194 | 90.00 | 90.00 | 90.00 | -1871.763 eV | 0.30% | Download CIF |
| GAFF+MACE | Pbca (61) | 8.687 | 28.186 | 10.809 | 90.00 | 90.00 | 90.00 | -1880.269 eV | 1.53% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 8.694 | 27.550 | 10.794 | 90.00 | 90.00 | 90.00 | -191550.642 kJ/mol | 1.94% | Download CIF |
| GAFF+UMA | Pbca (61) | 8.759 | 28.755 | 10.872 | 90.00 | 90.00 | 90.00 | -1871.719 eV | 1.35% | 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.