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 | P21/m (11) | 5.894 | 10.038 | 6.577 | 90.00 | 113.83 | 90.00 | - | - | Download CIF |
| MACE | P21/m (11) | 5.966 | 9.582 | 6.539 | 90.00 | 111.74 | 90.00 | -266.086 eV | 1.25% | Download CIF |
| MACE-OFF | P21/m (11) | 5.917 | 9.426 | 6.451 | 90.00 | 114.13 | 90.00 | -22957.264 kJ/mol | 1.43% | Download CIF |
| UMA Best | P21/m (11) | 5.872 | 10.022 | 6.554 | 90.00 | 113.79 | 90.00 | -264.101 eV | 0.15% | Download CIF |
| GAFF+MACE | P21/m (11) | 5.846 | 9.588 | 6.581 | 90.00 | 112.28 | 90.00 | -265.989 eV | 1.04% | Download CIF |
| GAFF+MACE-OFF | P21/m (11) | 5.943 | 9.514 | 6.470 | 90.00 | 113.67 | 90.00 | -22957.247 kJ/mol | 1.29% | Download CIF |
| GAFF+UMA | P21/m (11) | 5.936 | 9.954 | 6.504 | 90.00 | 114.05 | 90.00 | -264.095 eV | 0.46% | 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.