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) | 7.293 | 11.640 | 28.360 | 90.00 | 90.68 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.088 | 11.495 | 27.430 | 90.00 | 92.50 | 90.00 | -1584.915 eV | 1.39% | Download CIF |
| MACE-OFF | P21/c (14) | 6.914 | 11.423 | 28.193 | 90.00 | 90.50 | 90.00 | -198628.653 kJ/mol | 1.29% | Download CIF |
| UMA Best | P21/c (14) | 7.293 | 11.642 | 28.378 | 90.00 | 90.67 | 90.00 | -1578.656 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.144 | 11.536 | 27.291 | 90.00 | 93.31 | 90.00 | -1584.918 eV | 1.36% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.046 | 11.101 | 27.888 | 90.00 | 91.81 | 90.00 | -198628.789 kJ/mol | 1.72% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.391 | 11.372 | 28.197 | 90.00 | 90.58 | 90.00 | -1578.304 eV | 0.71% | 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.