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 | P-1 (2) | 9.640 | 9.916 | 10.181 | 88.05 | 85.93 | 70.50 | - | - | Download CIF |
| MACE | P-1 (2) | 9.612 | 9.638 | 10.177 | 84.08 | 87.45 | 72.49 | -623.777 eV | 1.22% | Download CIF |
| MACE-OFF | P-1 (2) | 9.606 | 9.701 | 9.821 | 89.12 | 88.41 | 71.78 | -71543.587 kJ/mol | 1.46% | Download CIF |
| UMA Best | P-1 (2) | 9.674 | 9.937 | 10.198 | 87.99 | 85.94 | 70.44 | -622.351 eV | 0.13% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.440 | 9.651 | 10.297 | 82.54 | 85.73 | 73.30 | -623.765 eV | 1.77% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.540 | 9.629 | 9.903 | 86.23 | 87.05 | 72.93 | -71543.585 kJ/mol | 1.61% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.786 | 9.797 | 10.202 | 84.55 | 85.47 | 71.87 | -622.329 eV | 0.98% | 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.