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) | 10.285 | 7.876 | 11.078 | 90.00 | 111.42 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.273 | 7.829 | 10.949 | 90.00 | 113.05 | 90.00 | -579.421 eV | 0.46% | Download CIF |
| MACE-OFF | P21 (4) | 10.088 | 7.782 | 10.964 | 90.00 | 111.46 | 90.00 | -66258.886 kJ/mol | 0.69% | Download CIF |
| UMA Best | P21 (4) | 10.288 | 7.879 | 11.081 | 90.00 | 111.42 | 90.00 | -576.662 eV | 0.01% | Download CIF |
| GAFF+MACE | P21 (4) | 10.191 | 7.954 | 10.916 | 90.00 | 113.73 | 90.00 | -579.396 eV | 0.78% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.023 | 7.831 | 10.935 | 90.00 | 112.02 | 90.00 | -66258.885 kJ/mol | 0.79% | Download CIF |
| GAFF+UMA | P21 (4) | 10.203 | 8.016 | 10.993 | 90.00 | 112.68 | 90.00 | -576.613 eV | 0.67% | 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.