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) | 9.098 | 9.223 | 11.761 | 90.52 | 111.00 | 94.30 | - | - | Download CIF |
| MACE | P-1 (2) | 9.083 | 9.186 | 11.733 | 90.46 | 110.79 | 94.20 | -625.792 eV | 0.17% | Download CIF |
| MACE-OFF | P-1 (2) | 8.963 | 8.977 | 11.639 | 89.49 | 69.69 | 85.51 | -74714.939 kJ/mol | 5.60% | Download CIF |
| UMA Best | P-1 (2) | 9.097 | 9.225 | 11.765 | 90.51 | 111.01 | 94.31 | -624.527 eV | 0.01% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.820 | 9.327 | 11.934 | 68.21 | 88.64 | 85.50 | -625.779 eV | 5.89% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.281 | 9.626 | 12.247 | 68.82 | 86.93 | 80.11 | -74714.622 kJ/mol | 8.47% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.392 | 9.872 | 12.363 | 69.74 | 86.35 | 78.99 | -624.148 eV | 8.94% | 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.