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) | 12.685 | 15.172 | 13.609 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | Pbca (61) | 12.971 | 15.435 | 13.902 | 90.00 | 90.00 | 90.00 | -1627.719 eV | 1.02% | Download CIF |
| MACE-OFF | Pbca (61) | 12.756 | 13.962 | 14.130 | 90.00 | 90.00 | 90.00 | -315207.261 kJ/mol | 2.06% | Download CIF |
| UMA | Pbca (61) | 12.974 | 15.524 | 13.906 | 90.00 | 90.00 | 90.00 | -1646.013 eV | 1.13% | Download CIF |
| GAFF+MACE | Pbca (61) | 13.213 | 15.486 | 13.568 | 90.00 | 90.00 | 90.00 | -1627.573 eV | 1.09% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 12.870 | 14.888 | 13.036 | 90.00 | 90.00 | 90.00 | -315206.612 kJ/mol | 1.26% | Download CIF |
| GAFF+UMA | Pbca (61) | 13.004 | 15.796 | 13.700 | 90.00 | 90.00 | 90.00 | -1645.991 eV | 1.22% | 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.