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) | 10.359 | 24.483 | 13.281 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | Pbca (61) | 10.359 | 24.483 | 13.281 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | Pbca (61) | 10.131 | 23.820 | 13.147 | 90.00 | 90.00 | 90.00 | -252925.458 kJ/mol | 0.99% | Download CIF |
| UMA | Pbca (61) | 10.350 | 24.459 | 13.270 | 90.00 | 90.00 | 90.00 | -2236.391 eV | 0.04% | Download CIF |
| GAFF+MACE | Pbca (61) | 10.359 | 24.483 | 13.281 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 10.034 | 23.642 | 13.382 | 90.00 | 90.00 | 90.00 | -252925.325 kJ/mol | 1.22% | Download CIF |
| GAFF+UMA | Pbca (61) | 10.180 | 24.113 | 13.197 | 90.00 | 90.00 | 90.00 | -2236.162 eV | 0.65% | 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.