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) | 8.122 | 9.699 | 12.688 | 77.74 | 83.59 | 69.12 | - | - | Download CIF |
| MACE | P-1 (2) | 7.634 | 9.577 | 12.606 | 76.54 | 79.88 | 68.47 | -617.311 eV | 1.83% | Download CIF |
| MACE-OFF | P-1 (2) | 7.974 | 9.634 | 12.517 | 77.00 | 82.52 | 69.07 | -69550.097 kJ/mol | 0.81% | Download CIF |
| UMA Best | P-1 (2) | 8.092 | 9.659 | 12.641 | 77.80 | 83.62 | 69.11 | -616.219 eV | 0.20% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.067 | 9.773 | 12.244 | 76.69 | 81.05 | 67.87 | -616.922 eV | 1.27% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.043 | 9.935 | 12.221 | 76.40 | 82.18 | 68.42 | -69549.947 kJ/mol | 1.50% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.108 | 9.897 | 12.353 | 76.63 | 82.54 | 68.65 | -616.096 eV | 1.05% | 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.