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) | 9.173 | 9.155 | 9.762 | 90.00 | 101.28 | 90.00 | - | - | Download CIF |
| MACE Best | P21 (4) | 8.972 | 9.069 | 9.673 | 90.00 | 101.28 | 90.00 | -472.530 eV | 0.67% | Download CIF |
| MACE-OFF | P21 (4) | 8.869 | 9.235 | 9.980 | 90.00 | 94.75 | 90.00 | -104300.643 kJ/mol | 1.67% | Download CIF |
| UMA | P21 (4) | 9.341 | 9.261 | 9.897 | 90.00 | 101.35 | 90.00 | -467.897 eV | 0.74% | Download CIF |
| GAFF+MACE | P21 (4) | 8.922 | 9.224 | 9.631 | 90.00 | 102.90 | 90.00 | -472.480 eV | 0.95% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.003 | 9.241 | 9.902 | 90.00 | 99.35 | 90.00 | -104300.466 kJ/mol | 0.88% | Download CIF |
| GAFF+UMA | P21 (4) | 9.319 | 9.175 | 10.112 | 90.00 | 101.84 | 90.00 | -467.856 eV | 0.95% | 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.