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) | 20.775 | 6.040 | 7.497 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 20.132 | 5.906 | 7.759 | 90.00 | 90.00 | 90.00 | -617.817 eV | 1.47% | Download CIF |
| MACE-OFF | Pca21 (29) | 20.556 | 5.957 | 7.456 | 90.00 | 90.00 | 90.00 | -78525.829 kJ/mol | 0.50% | Download CIF |
| UMA Best | Pca21 (29) | 20.839 | 6.046 | 7.502 | 90.00 | 90.00 | 90.00 | -614.987 eV | 0.08% | Download CIF |
| GAFF+MACE | Pca21 (29) | 20.182 | 5.837 | 7.950 | 90.00 | 90.00 | 90.00 | -617.823 eV | 2.04% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 20.373 | 5.953 | 7.337 | 90.00 | 90.00 | 90.00 | -78525.827 kJ/mol | 0.92% | Download CIF |
| GAFF+UMA | Pca21 (29) | 20.722 | 6.064 | 7.513 | 90.00 | 90.00 | 90.00 | -615.126 eV | 0.15% | 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.