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) | 9.067 | 12.732 | 10.946 | 90.00 | 97.94 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.461 | 12.848 | 11.446 | 90.00 | 93.46 | 90.00 | -827.096 eV | 2.44% | Download CIF |
| MACE-OFF | P21/c (14) | 8.866 | 12.665 | 10.813 | 90.00 | 99.54 | 90.00 | -101315.135 kJ/mol | 0.81% | Download CIF |
| UMA Best | P21/c (14) | 9.136 | 12.825 | 11.004 | 90.00 | 97.71 | 90.00 | -824.029 eV | 0.36% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.569 | 11.812 | 11.401 | 90.00 | 100.47 | 90.00 | -826.009 eV | 3.05% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.027 | 12.404 | 11.340 | 90.00 | 104.27 | 90.00 | -101315.138 kJ/mol | 1.69% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.374 | 11.657 | 11.313 | 90.00 | 103.53 | 90.00 | -822.871 eV | 4.89% | 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.