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) | 8.932 | 9.147 | 9.815 | 81.00 | 68.08 | 89.61 | - | - | Download CIF |
| MACE | P-1 (2) | 8.730 | 9.253 | 9.471 | 100.12 | 107.99 | 94.37 | -480.796 eV | 7.06% | Download CIF |
| MACE-OFF | P-1 (2) | 8.816 | 8.985 | 9.775 | 97.76 | 112.56 | 90.01 | -72051.801 kJ/mol | 6.29% | Download CIF |
| UMA Best | P-1 (2) | 9.012 | 9.237 | 9.917 | 81.28 | 68.13 | 89.69 | -476.521 eV | 0.52% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.749 | 9.216 | 9.453 | 99.94 | 107.87 | 94.63 | -480.795 eV | 6.98% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.764 | 8.989 | 9.678 | 97.28 | 110.15 | 91.51 | -72051.768 kJ/mol | 6.41% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.938 | 9.423 | 9.712 | 98.05 | 110.25 | 90.19 | -476.397 eV | 6.23% | 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.