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 | P-1 (2) | 10.565 | 10.619 | 11.523 | 68.12 | 69.46 | 87.40 | - | - | Download CIF |
| MACE | P-1 (2) | 10.514 | 10.725 | 11.605 | 68.66 | 67.68 | 87.64 | -827.276 eV | 0.60% | Download CIF |
| MACE-OFF | P-1 (2) | 10.267 | 10.357 | 11.211 | 69.14 | 68.39 | 87.85 | -88489.894 kJ/mol | 1.57% | Download CIF |
| UMA Best | P-1 (2) | 10.568 | 10.625 | 11.530 | 68.14 | 69.45 | 87.42 | -819.504 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.509 | 10.976 | 11.663 | 66.97 | 65.08 | 86.44 | -827.313 eV | 1.45% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.275 | 10.428 | 11.287 | 68.64 | 67.66 | 87.29 | -88489.884 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.505 | 10.664 | 11.613 | 67.47 | 68.39 | 86.82 | -819.509 eV | 0.51% | 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.