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) | 8.858 | 19.163 | 11.662 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | Pbca (61) | 8.858 | 19.163 | 11.662 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | Pbca (61) | 8.713 | 17.531 | 11.821 | 90.00 | 90.00 | 90.00 | -144696.197 kJ/mol | 1.92% | Download CIF |
| UMA | Pbca (61) | 8.860 | 19.164 | 11.664 | 90.00 | 90.00 | 90.00 | -1268.850 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 8.858 | 19.163 | 11.662 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 8.428 | 17.894 | 11.893 | 90.00 | 90.00 | 90.00 | -144695.757 kJ/mol | 2.24% | Download CIF |
| GAFF+UMA | Pbca (61) | 8.392 | 18.929 | 11.832 | 90.00 | 90.00 | 90.00 | -1268.316 eV | 1.32% | 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.