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) | 10.011 | 10.440 | 11.662 | 68.05 | 67.54 | 70.20 | - | - | Download CIF |
| MACE | P-1 (2) | 9.983 | 10.234 | 11.409 | 67.67 | 67.65 | 70.17 | -627.956 eV | 0.78% | Download CIF |
| MACE-OFF | P-1 (2) | 9.535 | 10.149 | 11.419 | 69.06 | 68.49 | 69.83 | -80824.662 kJ/mol | 1.82% | Download CIF |
| UMA Best | P-1 (2) | 10.013 | 10.448 | 11.680 | 68.04 | 67.51 | 70.22 | -625.986 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.174 | 10.198 | 11.341 | 67.67 | 66.99 | 69.31 | -627.965 eV | 1.29% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.779 | 10.006 | 11.231 | 68.47 | 69.10 | 69.24 | -80824.668 kJ/mol | 1.96% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.132 | 10.318 | 11.593 | 67.81 | 67.97 | 69.46 | -625.982 eV | 0.62% | 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.