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 | P-1 (2) | 5.903 | 11.478 | 13.722 | 86.61 | 87.11 | 81.00 | - | - | Download CIF |
| MACE | P-1 (2) | 5.793 | 11.302 | 13.290 | 86.03 | 85.18 | 81.41 | -604.162 eV | 1.36% | Download CIF |
| MACE-OFF | P-1 (2) | 5.607 | 11.271 | 13.798 | 85.85 | 85.63 | 78.24 | -74639.914 kJ/mol | 1.69% | Download CIF |
| UMA Best | P-1 (2) | 5.907 | 11.487 | 13.731 | 86.62 | 87.08 | 80.97 | -600.090 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.721 | 11.443 | 13.220 | 84.87 | 83.64 | 81.55 | -604.173 eV | 1.71% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.555 | 11.438 | 13.754 | 83.96 | 84.17 | 78.10 | -74639.914 kJ/mol | 1.86% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.805 | 11.734 | 13.638 | 84.70 | 85.13 | 80.73 | -600.047 eV | 1.13% | 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.