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) | 7.064 | 8.000 | 10.870 | 75.07 | 84.85 | 68.13 | - | - | Download CIF |
| MACE | P-1 (2) | 6.989 | 7.179 | 10.628 | 78.94 | 84.68 | 71.13 | -360.937 eV | 2.91% | Download CIF |
| MACE-OFF | P-1 (2) | 6.866 | 7.694 | 10.753 | 74.96 | 85.31 | 66.69 | -41473.015 kJ/mol | 1.47% | Download CIF |
| UMA Best | P-1 (2) | 7.035 | 7.953 | 10.882 | 74.47 | 84.58 | 67.85 | -358.615 eV | 0.29% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.033 | 7.053 | 10.645 | 79.70 | 84.81 | 71.95 | -360.947 eV | 3.18% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.904 | 7.623 | 10.779 | 75.47 | 84.70 | 65.52 | -41473.023 kJ/mol | 1.60% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.009 | 7.958 | 10.795 | 73.98 | 84.99 | 67.70 | -358.595 eV | 0.49% | 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.