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) | 14.355 | 4.497 | 31.447 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 14.910 | 4.015 | 32.239 | 90.00 | 90.00 | 90.00 | -1384.041 eV | 2.85% | Download CIF |
| MACE-OFF | Pca21 (29) | 14.183 | 4.275 | 31.298 | 90.00 | 90.00 | 90.00 | -137670.845 kJ/mol | 1.10% | Download CIF |
| UMA Best | Pca21 (29) | 14.361 | 4.497 | 31.456 | 90.00 | 90.00 | 90.00 | -1380.554 eV | 0.01% | Download CIF |
| GAFF+MACE | Pca21 (29) | 14.617 | 4.122 | 31.926 | 90.00 | 90.00 | 90.00 | -1383.815 eV | 1.95% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 13.685 | 4.727 | 30.477 | 90.00 | 90.00 | 90.00 | -137670.628 kJ/mol | 2.14% | Download CIF |
| GAFF+UMA | Pca21 (29) | 14.476 | 4.546 | 30.893 | 90.00 | 90.00 | 90.00 | -1380.508 eV | 0.62% | 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.