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/m (11) | 4.875 | 5.934 | 7.808 | 90.00 | 99.20 | 90.00 | - | - | Download CIF |
| MACE | P21/m (11) | 4.997 | 5.936 | 7.115 | 90.00 | 93.65 | 90.00 | -136.893 eV | 2.41% | Download CIF |
| MACE-OFF | P21/m (11) | 4.832 | 5.827 | 7.681 | 90.00 | 97.22 | 90.00 | -22532.997 kJ/mol | 0.90% | Download CIF |
| UMA Best | P21/m (11) | 4.900 | 5.999 | 7.894 | 90.00 | 99.15 | 90.00 | -136.663 eV | 0.46% | Download CIF |
| GAFF+MACE | P21/m (11) | 4.964 | 5.915 | 7.233 | 90.00 | 95.25 | 90.00 | -136.873 eV | 1.95% | Download CIF |
| GAFF+MACE-OFF | P21/m (11) | 4.803 | 5.782 | 7.822 | 90.00 | 97.15 | 90.00 | -22532.992 kJ/mol | 0.90% | Download CIF |
| GAFF+UMA | P21/m (11) | 4.888 | 5.982 | 8.012 | 90.00 | 99.27 | 90.00 | -136.638 eV | 0.62% | 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.