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) | 8.849 | 9.206 | 9.844 | 63.20 | 76.91 | 73.94 | - | - | Download CIF |
| MACE | P-1 (2) | 8.353 | 9.224 | 9.837 | 86.96 | 68.59 | 74.35 | -440.783 eV | 3.99% | Download CIF |
| MACE-OFF | P-1 (2) | 8.582 | 8.933 | 9.545 | 63.27 | 77.37 | 75.52 | -49834.094 kJ/mol | 1.70% | Download CIF |
| UMA Best | P-1 (2) | 8.795 | 9.139 | 9.774 | 63.34 | 76.94 | 73.97 | -439.266 eV | 0.36% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.365 | 9.226 | 9.837 | 86.60 | 68.53 | 74.54 | -440.770 eV | 3.96% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.693 | 8.817 | 9.533 | 63.72 | 77.67 | 75.73 | -49834.062 kJ/mol | 1.81% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.759 | 8.992 | 9.791 | 64.73 | 77.80 | 75.29 | -439.167 eV | 1.00% | 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.