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) | 12.369 | 10.971 | 11.082 | 90.00 | 93.79 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.979 | 10.951 | 11.081 | 90.00 | 92.75 | 90.00 | -1014.259 eV | 0.65% | Download CIF |
| MACE-OFF | P21/c (14) | 11.984 | 10.848 | 10.742 | 90.00 | 95.58 | 90.00 | -106366.071 kJ/mol | 1.38% | Download CIF |
| UMA Best | P21/c (14) | 12.237 | 10.958 | 10.997 | 90.00 | 94.42 | 90.00 | -1012.221 eV | 0.38% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.005 | 10.979 | 10.984 | 90.00 | 92.96 | 90.00 | -1014.244 eV | 0.73% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.119 | 10.783 | 10.464 | 90.00 | 94.87 | 90.00 | -106366.120 kJ/mol | 1.65% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.235 | 10.915 | 10.943 | 90.00 | 94.53 | 90.00 | -1012.183 eV | 0.54% | 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.