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) | 11.864 | 13.264 | 18.943 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 11.720 | 13.158 | 18.573 | 90.00 | 90.00 | 90.00 | -2114.722 eV | 0.66% | Download CIF |
| MACE-OFF | Pbca (61) | 11.516 | 12.978 | 18.288 | 90.00 | 90.00 | 90.00 | -192242.605 kJ/mol | 1.42% | Download CIF |
| UMA Best | Pbca (61) | 11.859 | 13.206 | 18.637 | 90.00 | 90.00 | 90.00 | -2107.794 eV | 0.35% | Download CIF |
| GAFF+MACE | Pbca (61) | 11.679 | 13.345 | 18.106 | 90.00 | 90.00 | 90.00 | -2114.284 eV | 1.10% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 11.610 | 13.078 | 18.029 | 90.00 | 90.00 | 90.00 | -192242.585 kJ/mol | 1.39% | Download CIF |
| GAFF+UMA | Pbca (61) | 11.788 | 13.322 | 18.449 | 90.00 | 90.00 | 90.00 | -2107.805 eV | 0.61% | 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.