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) | 10.479 | 11.482 | 11.034 | 90.00 | 113.45 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.673 | 11.815 | 10.098 | 90.00 | 106.85 | 90.00 | -900.687 eV | 4.41% | Download CIF |
| MACE-OFF | P21/c (14) | 10.134 | 11.042 | 10.811 | 90.00 | 114.17 | 90.00 | -71474.311 kJ/mol | 1.59% | Download CIF |
| UMA Best | P21/c (14) | 10.485 | 11.435 | 10.959 | 90.00 | 113.63 | 90.00 | -895.799 eV | 0.21% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.941 | 11.873 | 10.700 | 90.00 | 112.10 | 90.00 | -900.222 eV | 1.93% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.344 | 11.250 | 10.505 | 90.00 | 115.99 | 90.00 | -71476.081 kJ/mol | 2.75% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.822 | 11.737 | 11.018 | 90.00 | 115.27 | 90.00 | -897.399 eV | 2.70% | 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.