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) | 17.419 | 4.936 | 20.971 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 17.346 | 5.319 | 20.086 | 90.00 | 90.00 | 90.00 | -1233.532 eV | 2.07% | Download CIF |
| MACE-OFF Best | Pca21 (29) | 17.226 | 4.918 | 20.772 | 90.00 | 90.00 | 90.00 | -192209.357 kJ/mol | 0.40% | Download CIF |
| UMA | Pca21 (29) | 17.668 | 5.010 | 21.033 | 90.00 | 90.00 | 90.00 | -1229.826 eV | 0.54% | Download CIF |
| GAFF+MACE | Pca21 (29) | 17.390 | 5.316 | 20.057 | 90.00 | 90.00 | 90.00 | -1233.534 eV | 2.04% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 16.992 | 4.956 | 20.729 | 90.00 | 90.00 | 90.00 | -192209.372 kJ/mol | 0.67% | Download CIF |
| GAFF+UMA | Pca21 (29) | 17.917 | 4.911 | 21.156 | 90.00 | 90.00 | 90.00 | -1229.721 eV | 0.71% | 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.