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 | P212121 (19) | 7.326 | 9.645 | 27.125 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.081 | 9.403 | 28.184 | 90.00 | 90.00 | 90.00 | -1247.452 eV | 1.63% | Download CIF |
| MACE-OFF | P212121 (19) | 7.269 | 9.318 | 26.380 | 90.00 | 90.00 | 90.00 | -143262.107 kJ/mol | 1.15% | Download CIF |
| UMA Best | P212121 (19) | 7.316 | 9.563 | 26.977 | 90.00 | 90.00 | 90.00 | -1243.171 eV | 0.25% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.060 | 9.361 | 28.397 | 90.00 | 90.00 | 90.00 | -1247.440 eV | 1.88% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.346 | 9.184 | 26.482 | 90.00 | 90.00 | 90.00 | -143262.120 kJ/mol | 1.24% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.370 | 9.369 | 27.129 | 90.00 | 90.00 | 90.00 | -1243.188 eV | 0.58% | 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.