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) | 6.826 | 9.648 | 10.857 | 95.53 | 102.70 | 91.73 | - | - | Download CIF |
| MACE | P-1 (2) | 6.952 | 9.668 | 10.748 | 96.37 | 99.84 | 94.65 | -487.496 eV | 1.12% | Download CIF |
| MACE-OFF | P-1 (2) | 6.794 | 9.560 | 10.796 | 95.70 | 103.13 | 91.64 | -58961.963 kJ/mol | 0.39% | Download CIF |
| UMA Best | P-1 (2) | 6.843 | 9.665 | 10.887 | 95.58 | 102.69 | 91.71 | -486.119 eV | 0.12% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.169 | 9.807 | 10.286 | 97.00 | 99.27 | 96.70 | -487.527 eV | 2.90% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.792 | 9.628 | 10.656 | 96.54 | 104.53 | 91.74 | -58961.965 kJ/mol | 0.69% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.920 | 9.696 | 10.805 | 96.33 | 103.17 | 92.74 | -486.088 eV | 0.60% | 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.