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 | -1055.286 eV | 5.96% | Download CIF |
| MACE-OFF Best | Pbca (61) | 10.480 | 13.220 | 11.372 | 90.00 | 90.00 | 90.00 | -195501.712 kJ/mol | 0.39% | Download CIF |
| UMA | Pbca (61) | 10.859 | 13.388 | 11.588 | 90.00 | 90.00 | 90.00 | -1047.065 eV | 0.90% | Download CIF |
| GAFF+MACE | Pbca (61) | 9.925 | 13.963 | 10.689 | 90.00 | 90.00 | 90.00 | -1055.119 eV | 3.20% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 10.291 | 13.799 | 11.268 | 90.00 | 90.00 | 90.00 | -195501.281 kJ/mol | 1.57% | Download CIF |
| GAFF+UMA | Pbca (61) | 11.003 | 13.796 | 11.199 | 90.00 | 90.00 | 90.00 | -1046.339 eV | 1.78% | 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.