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 | R-3 (148) | 29.263 | 29.263 | 10.492 | 90.00 | 90.00 | 120.00 | - | - | Download CIF |
| MACE | R-3 (148) | 29.262 | 29.262 | 10.492 | 90.00 | 90.00 | 120.00 | -5395.042 eV | 0.00% | Download CIF |
| MACE-OFF | R-3 (148) | 28.839 | 28.839 | 10.359 | 90.00 | 90.00 | 120.00 | -542427.586 kJ/mol | 0.69% | Download CIF |
| UMA | R-3 (148) | 29.177 | 29.177 | 10.434 | 90.00 | 90.00 | 120.00 | -5372.049 eV | 0.19% | Download CIF |
| GAFF+MACE | R-3 (148) | 28.707 | 28.707 | 10.569 | 90.00 | 90.00 | 120.00 | -5387.970 eV | 0.76% | Download CIF |
| GAFF+MACE-OFF | R-3 (148) | 28.619 | 28.619 | 10.291 | 90.00 | 90.00 | 120.00 | -542426.561 kJ/mol | 1.05% | Download CIF |
| GAFF+UMA Best | R-3 (148) | 29.263 | 29.263 | 10.492 | 90.00 | 90.00 | 120.00 | - | 0.00% | 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.