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) | 18.873 | 6.521 | 4.998 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 19.713 | 6.225 | 5.052 | 90.00 | 90.00 | 90.00 | -422.810 eV | 1.68% | Download CIF |
| MACE-OFF | Pca21 (29) | 18.324 | 6.529 | 4.869 | 90.00 | 90.00 | 90.00 | -53604.885 kJ/mol | 0.93% | Download CIF |
| UMA Best | Pca21 (29) | 18.902 | 6.522 | 4.999 | 90.00 | 90.00 | 90.00 | -419.847 eV | 0.03% | Download CIF |
| GAFF+MACE | Pca21 (29) | 21.728 | 6.696 | 4.322 | 90.00 | 90.00 | 90.00 | -422.823 eV | 5.22% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 19.863 | 7.101 | 4.129 | 90.00 | 90.00 | 90.00 | -53604.890 kJ/mol | 5.26% | Download CIF |
| GAFF+UMA | Pca21 (29) | 20.691 | 7.225 | 4.061 | 90.00 | 90.00 | 90.00 | -419.737 eV | 6.53% | 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.