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) | 8.099 | 18.909 | 9.042 | 90.00 | 119.65 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.806 | 19.713 | 8.970 | 90.00 | 121.09 | 90.00 | -821.252 eV | 1.58% | Download CIF |
| MACE-OFF | P21/c (14) | 7.839 | 18.572 | 8.782 | 90.00 | 117.51 | 90.00 | -99024.505 kJ/mol | 1.51% | Download CIF |
| UMA Best | P21/c (14) | 8.104 | 18.918 | 9.045 | 90.00 | 119.64 | 90.00 | -818.608 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.776 | 19.813 | 8.858 | 90.00 | 120.85 | 90.00 | -820.945 eV | 1.91% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.767 | 19.256 | 8.636 | 90.00 | 118.76 | 90.00 | -99024.353 kJ/mol | 1.82% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.979 | 19.585 | 8.879 | 90.00 | 119.21 | 90.00 | -818.530 eV | 1.18% | 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.