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) | 7.349 | 19.316 | 10.979 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 6.932 | 19.440 | 10.591 | 90.00 | 90.00 | 90.00 | -987.654 eV | 1.64% | Download CIF |
| MACE-OFF | Pbca (61) | 7.201 | 19.197 | 10.711 | 90.00 | 90.00 | 90.00 | -127547.301 kJ/mol | 0.84% | Download CIF |
| UMA Best | Pbca (61) | 7.352 | 19.327 | 10.981 | 90.00 | 90.00 | 90.00 | -984.581 eV | 0.02% | Download CIF |
| GAFF+MACE | Pbca (61) | 6.924 | 19.468 | 10.593 | 90.00 | 90.00 | 90.00 | -987.660 eV | 1.68% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.141 | 19.154 | 10.767 | 90.00 | 90.00 | 90.00 | -127547.253 kJ/mol | 0.93% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.344 | 19.286 | 10.994 | 90.00 | 90.00 | 90.00 | -984.440 eV | 0.06% | 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.