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) | 9.262 | 11.056 | 12.980 | 66.66 | 80.73 | 82.74 | - | - | Download CIF |
| MACE | P-1 (2) | 9.219 | 10.987 | 12.893 | 66.22 | 80.35 | 82.50 | -829.963 eV | 0.39% | Download CIF |
| MACE-OFF | P-1 (2) | 8.652 | 10.836 | 12.826 | 66.99 | 82.29 | 84.57 | -87333.073 kJ/mol | 1.97% | Download CIF |
| UMA Best | P-1 (2) | 9.209 | 11.002 | 12.871 | 66.85 | 80.76 | 82.86 | -827.135 eV | 0.35% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.185 | 10.914 | 12.982 | 114.82 | 95.15 | 96.97 | -829.967 eV | 7.47% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.662 | 10.799 | 12.908 | 66.72 | 81.46 | 84.99 | -87333.068 kJ/mol | 1.84% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.126 | 10.863 | 13.052 | 67.10 | 79.83 | 83.17 | -827.106 eV | 0.79% | 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.