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) | 10.194 | 11.277 | 11.867 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 10.042 | 11.081 | 11.525 | 90.00 | 90.00 | 90.00 | -869.469 eV | 1.02% | Download CIF |
| MACE-OFF | Pbca (61) | 10.242 | 11.471 | 11.814 | 90.00 | 90.00 | 90.00 | -171389.728 kJ/mol | 0.44% | Download CIF |
| UMA | Pbca (61) | 10.401 | 11.598 | 11.922 | 90.00 | 90.00 | 90.00 | -858.512 eV | 0.89% | Download CIF |
| GAFF+MACE | Pbca (61) | 10.055 | 11.055 | 11.550 | 90.00 | 90.00 | 90.00 | -869.449 eV | 1.00% | Download CIF |
| GAFF+MACE-OFF Best | Pbca (61) | 10.150 | 11.427 | 11.789 | 90.00 | 90.00 | 90.00 | -171389.730 kJ/mol | 0.40% | Download CIF |
| GAFF+UMA | P212121 (19) | 10.458 | 11.595 | 11.816 | 90.00 | 90.00 | 90.00 | -858.501 eV | 0.97% | 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.