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) | 6.752 | 9.229 | 13.514 | 76.42 | 88.59 | 87.23 | - | - | Download CIF |
| MACE | P-1 (2) | 6.727 | 9.055 | 12.710 | 100.79 | 91.86 | 94.11 | -521.839 eV | 4.57% | Download CIF |
| MACE-OFF | P-1 (2) | 7.338 | 9.082 | 11.176 | 77.75 | 85.76 | 80.31 | -74667.428 kJ/mol | 5.62% | Download CIF |
| UMA Best | P-1 (2) | 6.778 | 9.186 | 13.376 | 77.26 | 89.59 | 85.22 | -518.591 eV | 0.67% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.802 | 9.256 | 12.381 | 99.82 | 93.13 | 91.44 | -521.853 eV | 4.55% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.783 | 8.942 | 13.405 | 73.46 | 88.51 | 83.08 | -75066.210 kJ/mol | 1.39% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.791 | 9.137 | 13.384 | 76.00 | 89.30 | 85.48 | -518.478 eV | 0.69% | 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.