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) | 10.611 | 13.156 | 11.443 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 10.545 | 10.705 | 13.329 | 90.00 | 90.00 | 90.00 | -1055.287 eV | 5.96% | Download CIF |
| MACE-OFF Best | Pbca (61) | 10.483 | 13.218 | 11.372 | 90.00 | 90.00 | 90.00 | -195501.711 kJ/mol | 0.38% | Download CIF |
| UMA | Pbca (61) | 10.855 | 13.388 | 11.594 | 90.00 | 90.00 | 90.00 | -1047.063 eV | 0.90% | Download CIF |
| GAFF+MACE | Pbca (61) | 9.926 | 13.962 | 10.689 | 90.00 | 90.00 | 90.00 | -1055.117 eV | 3.19% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 10.623 | 13.958 | 10.902 | 90.00 | 90.00 | 90.00 | -195500.449 kJ/mol | 1.82% | Download CIF |
| GAFF+UMA | Pbca (61) | 11.163 | 13.774 | 11.183 | 90.00 | 90.00 | 90.00 | -1046.221 eV | 2.03% | 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.