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) | 7.858 | 11.561 | 13.869 | 108.56 | 94.72 | 91.87 | - | - | Download CIF |
| MACE | P-1 (2) | 7.939 | 11.397 | 13.855 | 108.71 | 95.23 | 92.82 | -779.355 eV | 0.57% | Download CIF |
| MACE-OFF | P-1 (2) | 7.702 | 11.145 | 13.979 | 108.83 | 95.40 | 92.58 | -102422.508 kJ/mol | 1.22% | Download CIF |
| UMA Best | P-1 (2) | 7.867 | 11.577 | 13.897 | 108.63 | 94.78 | 91.81 | -777.913 eV | 0.09% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.984 | 11.361 | 13.826 | 109.32 | 94.24 | 93.01 | -779.124 eV | 0.83% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.805 | 11.048 | 13.938 | 108.99 | 95.93 | 92.61 | -102422.505 kJ/mol | 1.15% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.028 | 11.466 | 14.004 | 109.29 | 94.40 | 92.60 | -777.824 eV | 0.82% | 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.