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) | 7.977 | 9.220 | 12.947 | 70.50 | 78.81 | 69.39 | - | - | Download CIF |
| MACE | P-1 (2) | 7.555 | 9.000 | 13.337 | 71.00 | 89.52 | 67.79 | -522.756 eV | 2.97% | Download CIF |
| MACE-OFF | P-1 (2) | 7.849 | 9.121 | 12.273 | 71.61 | 76.50 | 68.68 | -73273.605 kJ/mol | 1.69% | Download CIF |
| UMA Best | P-1 (2) | 7.841 | 9.183 | 12.938 | 70.65 | 78.44 | 68.43 | -520.783 eV | 0.50% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.772 | 8.958 | 13.132 | 72.92 | 75.41 | 66.57 | -522.753 eV | 1.94% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.852 | 9.380 | 12.124 | 75.59 | 76.87 | 66.83 | -73273.475 kJ/mol | 2.49% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.022 | 9.343 | 12.691 | 78.77 | 79.31 | 65.59 | -520.503 eV | 1.81% | 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.