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 | P21/m (11) | 6.580 | 9.896 | 6.787 | 90.00 | 103.62 | 90.00 | - | - | Download CIF |
| MACE | P21/m (11) | 5.862 | 10.065 | 6.518 | 90.00 | 101.52 | 90.00 | -276.092 eV | 2.96% | Download CIF |
| MACE-OFF | P21/m (11) | 6.484 | 9.318 | 6.563 | 90.00 | 104.70 | 90.00 | -25043.945 kJ/mol | 1.87% | Download CIF |
| UMA Best | P21/m (11) | 6.585 | 9.909 | 6.800 | 90.00 | 103.54 | 90.00 | -275.938 eV | 0.07% | Download CIF |
| GAFF+MACE | P21/m (11) | 5.833 | 10.013 | 6.536 | 90.00 | 101.35 | 90.00 | -276.078 eV | 2.92% | Download CIF |
| GAFF+MACE-OFF | P21/m (11) | 6.504 | 9.351 | 6.539 | 90.00 | 102.48 | 90.00 | -25043.934 kJ/mol | 1.83% | Download CIF |
| GAFF+UMA | P21/m (11) | 6.563 | 9.564 | 6.692 | 90.00 | 102.30 | 90.00 | -275.902 eV | 0.96% | 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.