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) | 6.829 | 12.047 | 12.462 | 90.00 | 121.51 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.743 | 12.647 | 12.356 | 90.00 | 120.47 | 90.00 | -568.399 eV | 1.28% | Download CIF |
| MACE-OFF Best | P21/c (14) | 6.838 | 11.857 | 12.434 | 90.00 | 120.89 | 90.00 | -110395.865 kJ/mol | 0.38% | Download CIF |
| UMA | P21/c (14) | 6.938 | 12.246 | 12.680 | 90.00 | 121.46 | 90.00 | -565.212 eV | 0.84% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.829 | 12.546 | 12.320 | 90.00 | 120.48 | 90.00 | -568.372 eV | 0.98% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.954 | 11.819 | 12.478 | 90.00 | 121.54 | 90.00 | -110395.750 kJ/mol | 0.64% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.999 | 12.290 | 12.675 | 90.00 | 121.01 | 90.00 | -565.104 eV | 1.08% | 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.