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) | 8.195 | 22.200 | 13.777 | 90.00 | 113.50 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.894 | 21.677 | 13.506 | 90.00 | 113.33 | 90.00 | -1506.626 eV | 1.35% | Download CIF |
| MACE-OFF | P21/c (14) | 7.969 | 21.724 | 13.315 | 90.00 | 112.11 | 90.00 | -182672.801 kJ/mol | 1.50% | Download CIF |
| UMA Best | P21/c (14) | 8.163 | 22.110 | 13.643 | 90.00 | 112.90 | 90.00 | -1498.375 eV | 0.35% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.918 | 21.635 | 13.638 | 90.00 | 114.08 | 90.00 | -1506.751 eV | 1.21% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.934 | 21.833 | 13.296 | 90.00 | 112.54 | 90.00 | -182672.796 kJ/mol | 1.48% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.108 | 22.141 | 13.675 | 90.00 | 113.55 | 90.00 | -1498.367 eV | 0.35% | 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.