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) | 7.264 | 8.307 | 9.257 | 104.10 | 96.46 | 96.92 | - | - | Download CIF |
| MACE | P-1 (2) | 7.372 | 7.911 | 9.154 | 105.34 | 97.81 | 93.71 | -361.123 eV | 1.76% | Download CIF |
| MACE-OFF | P-1 (2) | 7.208 | 8.100 | 9.120 | 103.40 | 96.60 | 97.31 | -43481.597 kJ/mol | 0.90% | Download CIF |
| UMA Best | P-1 (2) | 7.269 | 8.311 | 9.276 | 104.00 | 96.49 | 96.91 | -360.132 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.498 | 7.938 | 8.942 | 105.91 | 101.38 | 91.99 | -361.139 eV | 2.92% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.288 | 8.087 | 9.034 | 103.02 | 97.45 | 100.34 | -43481.602 kJ/mol | 1.41% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.744 | 8.234 | 8.905 | 104.59 | 99.80 | 100.65 | -360.081 eV | 2.58% | 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.