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) | 7.188 | 10.827 | 19.212 | 90.00 | 105.22 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.384 | 10.365 | 18.963 | 90.00 | 105.10 | 90.00 | -1017.698 eV | 1.39% | Download CIF |
| MACE-OFF | P21/c (14) | 7.017 | 10.629 | 18.875 | 90.00 | 105.65 | 90.00 | -100032.465 kJ/mol | 1.04% | Download CIF |
| UMA Best | P21/c (14) | 7.191 | 10.834 | 19.223 | 90.00 | 105.23 | 90.00 | -1014.681 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.271 | 10.631 | 19.119 | 90.00 | 107.48 | 90.00 | -1017.466 eV | 0.78% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.073 | 10.677 | 19.022 | 90.00 | 107.57 | 90.00 | -100032.243 kJ/mol | 0.88% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.248 | 10.941 | 19.228 | 90.00 | 107.39 | 90.00 | -1014.558 eV | 0.53% | 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.