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) | 9.061 | 12.975 | 15.941 | 90.00 | 121.17 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.469 | 13.014 | 16.447 | 90.00 | 120.67 | 90.00 | -1070.753 eV | 1.71% | Download CIF |
| MACE-OFF | P21/c (14) | 8.872 | 12.686 | 15.870 | 90.00 | 121.37 | 90.00 | -114689.263 kJ/mol | 0.81% | Download CIF |
| UMA Best | P21/c (14) | 9.064 | 12.980 | 15.946 | 90.00 | 121.17 | 90.00 | -1067.206 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.469 | 13.000 | 16.477 | 90.00 | 120.72 | 90.00 | -1070.758 eV | 1.72% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.879 | 12.659 | 15.845 | 90.00 | 120.93 | 90.00 | -114689.272 kJ/mol | 0.86% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.028 | 12.948 | 15.839 | 90.00 | 120.15 | 90.00 | -1067.137 eV | 0.30% | 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.