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) | 9.022 | 4.358 | 23.260 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 8.987 | 4.000 | 22.367 | 90.00 | 90.00 | 90.00 | -599.665 eV | 2.07% | Download CIF |
| MACE-OFF | Pca21 (29) | 8.854 | 4.262 | 22.890 | 90.00 | 90.00 | 90.00 | -75843.586 kJ/mol | 0.94% | Download CIF |
| UMA Best | Pca21 (29) | 8.926 | 4.342 | 23.351 | 90.00 | 90.00 | 90.00 | -598.106 eV | 0.30% | Download CIF |
| GAFF+MACE | Pca21 (29) | 8.842 | 3.998 | 24.310 | 90.00 | 90.00 | 90.00 | -599.443 eV | 2.46% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 8.853 | 4.269 | 23.680 | 90.00 | 90.00 | 90.00 | -75843.460 kJ/mol | 0.95% | Download CIF |
| GAFF+UMA | Pca21 (29) | 8.896 | 4.301 | 23.793 | 90.00 | 90.00 | 90.00 | -598.002 eV | 0.83% | 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.