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) | 9.908 | 10.226 | 21.181 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | Pbca (61) | 9.971 | 10.214 | 21.198 | 90.00 | 90.00 | 90.00 | -1375.782 eV | 0.14% | Download CIF |
| MACE-OFF | Pbca (61) | 9.827 | 10.139 | 20.948 | 90.00 | 90.00 | 90.00 | -220641.338 kJ/mol | 0.46% | Download CIF |
| UMA | Pbca (61) | 9.975 | 10.309 | 21.344 | 90.00 | 90.00 | 90.00 | -1367.809 eV | 0.38% | Download CIF |
| GAFF+MACE | Pbca (61) | 10.199 | 20.584 | 10.368 | 90.00 | 90.00 | 90.00 | -1375.805 eV | 25.88% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 9.947 | 10.167 | 20.601 | 90.00 | 90.00 | 90.00 | -220641.313 kJ/mol | 0.62% | Download CIF |
| GAFF+UMA | Pbca (61) | 10.334 | 20.695 | 10.367 | 90.00 | 90.00 | 90.00 | -1367.709 eV | 26.29% | 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.