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) | 13.700 | 4.225 | 18.738 | 90.00 | 131.87 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.064 | 4.066 | 19.118 | 90.00 | 129.87 | 90.00 | -539.963 eV | 1.60% | Download CIF |
| MACE-OFF | P21/c (14) | 14.009 | 3.829 | 18.698 | 90.00 | 130.85 | 90.00 | -92736.156 kJ/mol | 2.07% | Download CIF |
| UMA Best | P21/c (14) | 13.885 | 4.295 | 18.817 | 90.00 | 131.67 | 90.00 | -536.605 eV | 0.59% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.501 | 3.829 | 19.168 | 90.00 | 128.57 | 90.00 | -539.997 eV | 3.23% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.089 | 3.791 | 18.704 | 90.00 | 130.70 | 90.00 | -92736.158 kJ/mol | 2.32% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.862 | 4.316 | 18.684 | 90.00 | 131.15 | 90.00 | -536.611 eV | 0.67% | 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.