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) | 8.315 | 14.279 | 11.081 | 90.00 | 93.08 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.140 | 13.855 | 10.866 | 90.00 | 91.46 | 90.00 | -849.670 eV | 1.32% | Download CIF |
| MACE-OFF | P21/c (14) | 7.834 | 14.177 | 10.911 | 90.00 | 95.14 | 90.00 | -89598.196 kJ/mol | 1.53% | Download CIF |
| UMA Best | P21/c (14) | 8.139 | 14.323 | 11.069 | 90.00 | 93.48 | 90.00 | -842.446 eV | 0.46% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.135 | 13.908 | 10.859 | 90.00 | 91.17 | 90.00 | -849.659 eV | 1.30% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.846 | 14.068 | 10.839 | 90.00 | 94.74 | 90.00 | -89598.206 kJ/mol | 1.70% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.161 | 14.536 | 10.882 | 90.00 | 92.41 | 90.00 | -842.349 eV | 0.97% | 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.