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) | 6.327 | 7.285 | 16.965 | 90.00 | 94.13 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.370 | 7.278 | 16.796 | 90.00 | 94.07 | 90.00 | -550.036 eV | 0.30% | Download CIF |
| MACE-OFF | P21 (4) | 6.258 | 7.143 | 16.846 | 90.00 | 93.66 | 90.00 | -62305.624 kJ/mol | 0.67% | Download CIF |
| UMA Best | P21 (4) | 6.341 | 7.293 | 17.003 | 90.00 | 94.08 | 90.00 | -547.080 eV | 0.10% | Download CIF |
| GAFF+MACE | P21 (4) | 6.388 | 7.241 | 16.762 | 90.00 | 93.49 | 90.00 | -550.007 eV | 0.52% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.244 | 7.077 | 16.979 | 90.00 | 92.35 | 90.00 | -62305.608 kJ/mol | 0.87% | Download CIF |
| GAFF+UMA | P21 (4) | 6.360 | 7.296 | 17.083 | 90.00 | 93.04 | 90.00 | -547.070 eV | 0.33% | 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.