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) | 6.919 | 7.062 | 11.947 | 74.48 | 74.71 | 66.39 | - | - | Download CIF |
| MACE | P-1 (2) | 6.793 | 7.145 | 11.443 | 72.87 | 74.15 | 65.23 | -340.991 eV | 1.51% | Download CIF |
| MACE-OFF | P-1 (2) | 6.863 | 7.046 | 11.887 | 73.88 | 74.47 | 66.05 | -41403.730 kJ/mol | 0.37% | Download CIF |
| UMA Best | P-1 (2) | 6.921 | 7.066 | 11.954 | 74.51 | 74.72 | 66.37 | -339.919 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.902 | 7.268 | 11.322 | 72.79 | 73.80 | 63.20 | -340.989 eV | 1.94% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.052 | 7.298 | 11.787 | 75.54 | 72.77 | 61.79 | -41403.633 kJ/mol | 1.80% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.187 | 7.418 | 11.989 | 74.26 | 73.17 | 61.28 | -339.703 eV | 2.18% | 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.