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) | 6.836 | 37.575 | 13.388 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | Pbca (61) | 6.836 | 37.575 | 13.388 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | Pbca (61) | 6.585 | 37.146 | 13.190 | 90.00 | 90.00 | 90.00 | -245417.247 kJ/mol | 1.05% | Download CIF |
| UMA | Pbca (61) | 6.807 | 37.523 | 13.343 | 90.00 | 90.00 | 90.00 | -2351.690 eV | 0.15% | Download CIF |
| GAFF+MACE | Pbca (61) | 6.874 | 36.678 | 12.926 | 90.00 | 90.00 | 90.00 | -2359.123 eV | 1.07% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 6.602 | 36.976 | 13.274 | 90.00 | 90.00 | 90.00 | -245417.162 kJ/mol | 0.98% | Download CIF |
| GAFF+UMA | Pbca (61) | 6.770 | 37.442 | 13.361 | 90.00 | 90.00 | 90.00 | -2351.534 eV | 0.25% | 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.