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 | P21 (4) | 7.638 | 11.635 | 11.109 | 90.00 | 108.73 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.468 | 11.530 | 10.925 | 90.00 | 108.19 | 90.00 | -577.058 eV | 0.85% | Download CIF |
| MACE-OFF | P21 (4) | 7.686 | 11.544 | 10.978 | 90.00 | 109.69 | 90.00 | -80201.827 kJ/mol | 0.52% | Download CIF |
| UMA | P21 (4) | 7.641 | 11.652 | 11.124 | 90.00 | 108.79 | 90.00 | -575.669 eV | 0.06% | Download CIF |
| GAFF+MACE | P21 (4) | 7.474 | 11.513 | 10.919 | 90.00 | 108.26 | 90.00 | -577.043 eV | 0.86% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.684 | 11.413 | 11.064 | 90.00 | 110.17 | 90.00 | -80201.820 kJ/mol | 0.62% | Download CIF |
| GAFF+UMA Best | P21 (4) | 7.636 | 11.620 | 11.119 | 90.00 | 108.72 | 90.00 | -575.664 eV | 0.04% | 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.