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/c (14) | 8.020 | 11.660 | 10.620 | 90.00 | 120.31 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 7.812 | 11.333 | 10.370 | 90.00 | 121.58 | 90.00 | -553.858 eV | 1.41% | Download CIF |
| MACE-OFF | P21/c (14) | 7.207 | 10.103 | 9.808 | 90.00 | 113.82 | 90.00 | -61463.651 kJ/mol | 5.79% | Download CIF |
| UMA | P21/c (14) | 7.689 | 11.534 | 10.312 | 90.00 | 119.12 | 90.00 | -550.132 eV | 1.46% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.631 | 11.387 | 10.504 | 90.00 | 121.99 | 90.00 | -553.873 eV | 1.53% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.808 | 10.959 | 10.263 | 90.00 | 120.10 | 90.00 | -62166.294 kJ/mol | 2.02% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.727 | 11.558 | 10.242 | 90.00 | 119.14 | 90.00 | -550.041 eV | 1.46% | 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.