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) | 10.204 | 11.601 | 11.607 | 91.52 | 100.68 | 103.67 | - | - | Download CIF |
| MACE | P-1 (2) | 10.517 | 11.522 | 12.078 | 101.78 | 104.92 | 98.46 | -898.614 eV | 3.13% | Download CIF |
| MACE-OFF | P-1 (2) | 10.034 | 11.504 | 11.635 | 90.79 | 104.32 | 99.98 | -109827.213 kJ/mol | 1.20% | Download CIF |
| UMA Best | P-1 (2) | 10.230 | 11.601 | 11.616 | 91.59 | 100.64 | 103.57 | -895.965 eV | 0.08% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.336 | 11.331 | 11.739 | 93.17 | 100.53 | 99.94 | -898.357 eV | 1.31% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.998 | 11.488 | 11.596 | 90.51 | 103.66 | 97.76 | -109827.109 kJ/mol | 1.43% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.223 | 11.514 | 11.653 | 91.14 | 98.94 | 102.81 | -895.796 eV | 0.50% | 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.