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/c (14) | 8.843 | 14.203 | 16.604 | 90.00 | 92.88 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.749 | 13.278 | 17.050 | 90.00 | 95.46 | 90.00 | -1418.085 eV | 1.95% | Download CIF |
| MACE-OFF | P21/c (14) | 8.547 | 13.880 | 16.370 | 90.00 | 91.95 | 90.00 | -155801.500 kJ/mol | 1.26% | Download CIF |
| UMA Best | P21/c (14) | 8.834 | 14.183 | 16.609 | 90.00 | 92.90 | 90.00 | -1411.263 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.587 | 13.343 | 16.850 | 90.00 | 92.15 | 90.00 | -1418.174 eV | 1.81% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.512 | 13.849 | 16.592 | 90.00 | 91.49 | 90.00 | -155801.468 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.681 | 14.010 | 16.911 | 90.00 | 91.78 | 90.00 | -1411.213 eV | 0.94% | 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.