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 | Pbca (61) | 9.951 | 24.703 | 10.984 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 9.524 | 25.487 | 10.472 | 90.00 | 90.00 | 90.00 | -1853.183 eV | 2.02% | Download CIF |
| MACE-OFF | Pbca (61) | 9.869 | 24.340 | 10.861 | 90.00 | 90.00 | 90.00 | -190757.593 kJ/mol | 0.57% | Download CIF |
| UMA Best | Pbca (61) | 9.941 | 24.701 | 10.978 | 90.00 | 90.00 | 90.00 | -1843.607 eV | 0.03% | Download CIF |
| GAFF+MACE | Pbca (61) | 9.266 | 26.210 | 10.314 | 90.00 | 90.00 | 90.00 | -1853.541 eV | 3.18% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 9.762 | 23.346 | 10.932 | 90.00 | 90.00 | 90.00 | -190757.625 kJ/mol | 1.31% | Download CIF |
| GAFF+UMA | Pbca (61) | 9.712 | 24.040 | 11.179 | 90.00 | 90.00 | 90.00 | -1842.576 eV | 1.14% | 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.