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) | 7.362 | 9.724 | 16.073 | 86.09 | 83.18 | 74.19 | - | - | Download CIF |
| MACE | P-1 (2) | 7.310 | 9.494 | 15.906 | 85.64 | 83.22 | 73.54 | -704.631 eV | 0.79% | Download CIF |
| MACE-OFF | P-1 (2) | 6.989 | 9.712 | 15.524 | 86.10 | 85.97 | 72.52 | -70503.677 kJ/mol | 1.85% | Download CIF |
| UMA Best | P-1 (2) | 7.363 | 9.729 | 16.085 | 86.11 | 83.20 | 74.20 | -702.067 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.271 | 9.580 | 15.916 | 84.82 | 86.06 | 71.45 | -704.575 eV | 1.25% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.001 | 9.808 | 15.757 | 92.91 | 90.61 | 108.60 | -70503.585 kJ/mol | 5.79% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.260 | 9.901 | 15.898 | 86.82 | 88.83 | 71.18 | -701.983 eV | 1.58% | 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.