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) | 11.364 | 27.981 | 11.840 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 11.348 | 26.817 | 11.642 | 90.00 | 90.00 | 90.00 | -2508.451 eV | 0.99% | Download CIF |
| MACE-OFF | Pbca (61) | 11.278 | 26.965 | 11.673 | 90.00 | 90.00 | 90.00 | -282730.637 kJ/mol | 0.97% | Download CIF |
| UMA Best | Pbca (61) | 11.367 | 27.833 | 11.794 | 90.00 | 90.00 | 90.00 | -2500.033 eV | 0.16% | Download CIF |
| GAFF+MACE | Pbca (61) | 11.456 | 26.274 | 11.768 | 90.00 | 90.00 | 90.00 | -2508.788 eV | 1.25% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 11.084 | 26.697 | 11.743 | 90.00 | 90.00 | 90.00 | -282730.744 kJ/mol | 1.31% | Download CIF |
| GAFF+UMA | Pbca (61) | 11.327 | 27.268 | 11.917 | 90.00 | 90.00 | 90.00 | -2499.117 eV | 0.59% | 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.