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 | P212121 (19) | 10.332 | 12.916 | 14.699 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 10.062 | 12.201 | 14.179 | 90.00 | 90.00 | 90.00 | -1239.162 eV | 1.95% | Download CIF |
| MACE-OFF | P212121 (19) | 9.803 | 12.680 | 14.234 | 90.00 | 90.00 | 90.00 | -129307.141 kJ/mol | 1.68% | Download CIF |
| UMA Best | P212121 (19) | 10.277 | 12.794 | 14.636 | 90.00 | 90.00 | 90.00 | -1234.566 eV | 0.32% | Download CIF |
| GAFF+MACE | P212121 (19) | 10.018 | 12.375 | 13.777 | 90.00 | 90.00 | 90.00 | -1239.319 eV | 2.25% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.640 | 12.828 | 14.354 | 90.00 | 90.00 | 90.00 | -129307.149 kJ/mol | 1.62% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.817 | 12.991 | 14.615 | 90.00 | 90.00 | 90.00 | -1234.630 eV | 1.02% | 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.