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) | 8.912 | 9.564 | 11.572 | 78.24 | 76.98 | 72.79 | - | - | Download CIF |
| MACE | P-1 (2) | 8.739 | 9.784 | 10.935 | 74.83 | 76.59 | 70.25 | -615.733 eV | 2.21% | Download CIF |
| MACE-OFF | P-1 (2) | 8.806 | 9.186 | 11.315 | 78.11 | 77.87 | 73.39 | -70478.149 kJ/mol | 1.38% | Download CIF |
| UMA Best | P-1 (2) | 8.913 | 9.553 | 11.569 | 78.21 | 76.96 | 72.80 | -613.020 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.754 | 10.055 | 10.877 | 73.88 | 76.28 | 68.83 | -615.760 eV | 2.99% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.795 | 9.138 | 11.363 | 78.11 | 77.92 | 73.56 | -70478.151 kJ/mol | 1.43% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.713 | 9.353 | 11.845 | 77.61 | 77.33 | 74.09 | -612.975 eV | 1.34% | 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.