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) | 3.925 | 10.387 | 12.908 | 97.98 | 93.14 | 91.07 | - | - | Download CIF |
| MACE | P-1 (2) | 3.905 | 10.265 | 12.724 | 99.66 | 93.84 | 91.98 | -352.660 eV | 0.82% | Download CIF |
| MACE-OFF | P-1 (2) | 4.160 | 9.714 | 12.347 | 86.33 | 83.83 | 89.29 | -40531.863 kJ/mol | 4.91% | Download CIF |
| UMA Best | P-1 (2) | 3.926 | 10.391 | 12.918 | 97.99 | 93.18 | 91.01 | -350.955 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 3.877 | 10.347 | 12.716 | 99.47 | 94.68 | 93.06 | -352.668 eV | 0.98% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 4.183 | 9.660 | 12.364 | 86.42 | 84.02 | 89.15 | -40531.856 kJ/mol | 5.06% | Download CIF |
| GAFF+UMA | P-1 (2) | 4.116 | 9.961 | 12.654 | 84.83 | 85.31 | 89.95 | -350.945 eV | 3.87% | 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.