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) | 7.784 | 16.265 | 13.411 | 90.00 | 109.65 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.601 | 16.431 | 12.993 | 90.00 | 110.66 | 90.00 | -1082.758 eV | 1.18% | Download CIF |
| MACE-OFF | P21/c (14) | 7.655 | 16.171 | 13.142 | 90.00 | 109.96 | 90.00 | -134986.954 kJ/mol | 0.74% | Download CIF |
| UMA Best | P21/c (14) | 7.787 | 16.277 | 13.419 | 90.00 | 109.66 | 90.00 | -1080.694 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.585 | 16.445 | 13.030 | 90.00 | 111.50 | 90.00 | -1082.733 eV | 1.26% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.724 | 16.188 | 13.300 | 90.00 | 112.28 | 90.00 | -134986.758 kJ/mol | 0.59% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.858 | 16.368 | 13.530 | 90.00 | 112.00 | 90.00 | -1080.516 eV | 0.63% | 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.