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) | 10.903 | 10.280 | 14.296 | 90.00 | 101.53 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.882 | 10.196 | 14.010 | 90.00 | 102.14 | 90.00 | -1061.938 eV | 0.56% | Download CIF |
| MACE-OFF | P21/c (14) | 10.607 | 10.124 | 14.289 | 90.00 | 100.68 | 90.00 | -134404.534 kJ/mol | 0.79% | Download CIF |
| UMA Best | P21/c (14) | 10.908 | 10.283 | 14.306 | 90.00 | 101.53 | 90.00 | -1058.853 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.990 | 10.151 | 13.983 | 90.00 | 102.02 | 90.00 | -1061.906 eV | 0.75% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.664 | 10.028 | 14.257 | 90.00 | 99.83 | 90.00 | -134404.536 kJ/mol | 0.98% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.915 | 10.347 | 14.343 | 90.00 | 100.06 | 90.00 | -1058.724 eV | 0.32% | 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.