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) | 8.754 | 9.053 | 18.216 | 86.90 | 83.02 | 82.51 | - | - | Download CIF |
| MACE | P-1 (2) | 8.757 | 8.974 | 18.460 | 85.53 | 83.44 | 83.03 | -961.792 eV | 0.59% | Download CIF |
| MACE-OFF | P-1 (2) | 8.567 | 9.001 | 18.054 | 86.88 | 81.74 | 81.31 | -121962.485 kJ/mol | 0.83% | Download CIF |
| UMA Best | P-1 (2) | 8.760 | 9.057 | 18.223 | 86.92 | 83.00 | 82.48 | -960.358 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.822 | 9.019 | 18.314 | 86.48 | 83.40 | 82.33 | -961.715 eV | 0.37% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.536 | 9.095 | 17.873 | 87.65 | 81.99 | 81.06 | -121962.491 kJ/mol | 1.10% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.784 | 9.136 | 18.117 | 88.27 | 83.43 | 82.40 | -960.296 eV | 0.48% | 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.