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) | 10.610 | 12.188 | 20.522 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 10.393 | 11.928 | 20.585 | 90.00 | 90.00 | 90.00 | -1709.554 eV | 0.75% | Download CIF |
| MACE-OFF | Pbca (61) | 10.534 | 12.213 | 20.202 | 90.00 | 90.00 | 90.00 | -238881.173 kJ/mol | 0.41% | Download CIF |
| UMA Best | Pbca (61) | 10.616 | 12.204 | 20.560 | 90.00 | 90.00 | 90.00 | -1704.423 eV | 0.06% | Download CIF |
| GAFF+MACE | Pbca (61) | 10.505 | 11.634 | 21.337 | 90.00 | 90.00 | 90.00 | -1708.986 eV | 1.58% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 10.490 | 11.704 | 20.872 | 90.00 | 90.00 | 90.00 | -238881.082 kJ/mol | 1.13% | Download CIF |
| GAFF+UMA | Pbca (61) | 10.513 | 12.039 | 21.305 | 90.00 | 90.00 | 90.00 | -1704.011 eV | 0.99% | 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.