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) | 6.109 | 7.013 | 25.019 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 5.936 | 7.059 | 24.820 | 90.00 | 90.00 | 90.00 | -729.793 eV | 0.72% | Download CIF |
| MACE-OFF | Pca21 (29) | 5.970 | 6.722 | 24.898 | 90.00 | 90.00 | 90.00 | -78487.176 kJ/mol | 1.15% | Download CIF |
| UMA Best | Pca21 (29) | 6.113 | 7.015 | 25.034 | 90.00 | 90.00 | 90.00 | -728.865 eV | 0.03% | Download CIF |
| GAFF+MACE | Pca21 (29) | 6.052 | 7.134 | 24.091 | 90.00 | 90.00 | 90.00 | -729.561 eV | 1.06% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 6.135 | 6.775 | 24.339 | 90.00 | 90.00 | 90.00 | -78487.103 kJ/mol | 1.09% | Download CIF |
| GAFF+UMA | Pca21 (29) | 6.238 | 7.052 | 24.397 | 90.00 | 90.00 | 90.00 | -728.796 eV | 0.86% | 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.