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 | Pca21 (29) | 12.073 | 5.810 | 41.146 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 11.982 | 5.648 | 41.011 | 90.00 | 90.00 | 90.00 | -1884.387 eV | 0.64% | Download CIF |
| MACE-OFF | Pca21 (29) | 11.552 | 5.699 | 39.770 | 90.00 | 90.00 | 90.00 | -192409.017 kJ/mol | 1.60% | Download CIF |
| UMA Best | Pca21 (29) | 12.077 | 5.811 | 41.151 | 90.00 | 90.00 | 90.00 | -1876.560 eV | 0.01% | Download CIF |
| GAFF+MACE | Pca21 (29) | 11.974 | 5.560 | 41.601 | 90.00 | 90.00 | 90.00 | -1884.233 eV | 1.04% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 12.676 | 5.560 | 38.922 | 90.00 | 90.00 | 90.00 | -192408.063 kJ/mol | 2.45% | Download CIF |
| GAFF+UMA | Pca21 (29) | 12.691 | 5.679 | 39.918 | 90.00 | 90.00 | 90.00 | -1876.109 eV | 1.73% | 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.