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) | 9.657 | 24.239 | 12.691 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 8.989 | 23.640 | 12.427 | 90.00 | 90.00 | 90.00 | -1893.697 eV | 1.91% | Download CIF |
| MACE-OFF | Pbca (61) | 9.247 | 24.196 | 12.261 | 90.00 | 90.00 | 90.00 | -199104.527 kJ/mol | 1.30% | Download CIF |
| UMA Best | Pbca (61) | 9.560 | 24.371 | 12.572 | 90.00 | 90.00 | 90.00 | -1885.014 eV | 0.41% | Download CIF |
| GAFF+MACE | Pbca (61) | 9.045 | 22.954 | 12.287 | 90.00 | 90.00 | 90.00 | -1893.558 eV | 2.47% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 9.287 | 23.688 | 12.044 | 90.00 | 90.00 | 90.00 | -199104.527 kJ/mol | 1.87% | Download CIF |
| GAFF+UMA | Pbca (61) | 9.549 | 23.931 | 12.276 | 90.00 | 90.00 | 90.00 | -1884.650 eV | 0.94% | 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.