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) | 9.422 | 16.976 | 22.822 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 9.434 | 17.122 | 22.683 | 90.00 | 90.00 | 90.00 | -2572.538 eV | 0.27% | Download CIF |
| MACE-OFF | Pbca (61) | 9.085 | 16.920 | 22.561 | 90.00 | 90.00 | 90.00 | -269482.946 kJ/mol | 0.84% | Download CIF |
| UMA Best | Pbca (61) | 9.464 | 17.056 | 22.868 | 90.00 | 90.00 | 90.00 | -2566.894 eV | 0.19% | Download CIF |
| GAFF+MACE | Pbca (61) | 9.420 | 17.359 | 22.555 | 90.00 | 90.00 | 90.00 | -2572.607 eV | 0.57% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 9.061 | 17.186 | 22.466 | 90.00 | 90.00 | 90.00 | -269482.833 kJ/mol | 1.10% | Download CIF |
| GAFF+UMA | Pbca (61) | 9.342 | 17.325 | 22.754 | 90.00 | 90.00 | 90.00 | -2566.829 eV | 0.53% | 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.