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) | 12.940 | 8.143 | 20.114 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 13.208 | 8.415 | 18.714 | 90.00 | 90.00 | 90.00 | -1442.010 eV | 2.06% | Download CIF |
| MACE-OFF | Pca21 (29) | 12.871 | 8.062 | 19.882 | 90.00 | 90.00 | 90.00 | -166317.895 kJ/mol | 0.45% | Download CIF |
| UMA Best | Pca21 (29) | 12.969 | 8.174 | 20.154 | 90.00 | 90.00 | 90.00 | -1439.784 eV | 0.13% | Download CIF |
| GAFF+MACE | Pca21 (29) | 12.695 | 9.375 | 18.473 | 90.00 | 90.00 | 90.00 | -1442.361 eV | 4.20% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 12.768 | 8.219 | 19.716 | 90.00 | 90.00 | 90.00 | -166317.818 kJ/mol | 0.71% | Download CIF |
| GAFF+UMA | Pca21 (29) | 13.113 | 8.356 | 19.781 | 90.00 | 90.00 | 90.00 | -1439.601 eV | 0.94% | 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.