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) | 14.150 | 15.102 | 16.308 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 13.536 | 14.700 | 15.653 | 90.00 | 90.00 | 90.00 | -2300.538 eV | 1.84% | Download CIF |
| MACE-OFF | Pbca (61) | 13.700 | 14.797 | 15.982 | 90.00 | 90.00 | 90.00 | -229862.328 kJ/mol | 1.20% | Download CIF |
| UMA Best | Pbca (61) | 14.075 | 15.021 | 16.312 | 90.00 | 90.00 | 90.00 | -2290.423 eV | 0.18% | Download CIF |
| GAFF+MACE | Pbca (61) | 13.455 | 14.783 | 15.653 | 90.00 | 90.00 | 90.00 | -2300.548 eV | 1.84% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 13.328 | 15.246 | 15.520 | 90.00 | 90.00 | 90.00 | -229862.960 kJ/mol | 1.93% | Download CIF |
| GAFF+UMA | Pbca (61) | 13.897 | 14.914 | 15.981 | 90.00 | 90.00 | 90.00 | -2290.449 eV | 0.84% | 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.