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) | 6.719 | 7.256 | 13.254 | 81.39 | 89.76 | 71.55 | - | - | Download CIF |
| MACE | P-1 (2) | 6.691 | 7.315 | 13.504 | 99.34 | 96.26 | 111.36 | -425.991 eV | 6.47% | Download CIF |
| MACE-OFF | P-1 (2) | 6.636 | 7.277 | 13.139 | 98.85 | 90.10 | 108.94 | -48835.235 kJ/mol | 5.51% | Download CIF |
| UMA Best | P-1 (2) | 6.728 | 7.281 | 13.285 | 81.41 | 89.77 | 71.48 | -424.029 eV | 0.13% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.686 | 7.148 | 13.834 | 101.31 | 96.82 | 110.20 | -426.008 eV | 7.14% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.775 | 7.169 | 13.652 | 98.11 | 95.69 | 113.02 | -48835.149 kJ/mol | 6.78% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.914 | 7.256 | 13.826 | 97.83 | 96.62 | 113.36 | -423.963 eV | 7.23% | 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.