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) | 7.500 | 11.400 | 13.920 | 68.10 | 88.50 | 81.60 | - | - | Download CIF |
| MACE Best | P-1 (2) | 7.500 | 11.400 | 13.920 | 68.10 | 88.50 | 81.60 | - | 0.00% | Download CIF |
| MACE-OFF | P-1 (2) | 7.181 | 11.180 | 13.778 | 67.61 | 87.76 | 82.17 | -84805.470 kJ/mol | 1.37% | Download CIF |
| UMA | P-1 (2) | 7.483 | 11.345 | 13.826 | 68.10 | 88.52 | 81.62 | -746.864 eV | 0.23% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.500 | 11.400 | 13.920 | 68.10 | 88.50 | 81.60 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.411 | 11.205 | 13.798 | 69.16 | 82.86 | 82.99 | -84805.187 kJ/mol | 1.38% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.661 | 11.344 | 13.978 | 68.45 | 82.36 | 82.73 | -746.684 eV | 1.22% | 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.