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) | 8.213 | 9.226 | 10.994 | 90.00 | 108.04 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.901 | 9.017 | 11.001 | 90.00 | 110.01 | 90.00 | -512.832 eV | 1.20% | Download CIF |
| MACE-OFF | P21 (4) | 8.143 | 8.959 | 10.843 | 90.00 | 108.63 | 90.00 | -61114.314 kJ/mol | 0.91% | Download CIF |
| UMA Best | P21 (4) | 8.218 | 9.223 | 11.002 | 90.00 | 108.10 | 90.00 | -511.075 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 8.055 | 8.962 | 10.700 | 90.00 | 109.77 | 90.00 | -512.763 eV | 1.41% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.164 | 8.963 | 10.638 | 90.00 | 109.30 | 90.00 | -61114.321 kJ/mol | 1.23% | Download CIF |
| GAFF+UMA | P21 (4) | 8.224 | 9.174 | 10.748 | 90.00 | 108.80 | 90.00 | -511.042 eV | 0.56% | 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.