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 | Cc (9) | 11.292 | 6.641 | 13.155 | 90.00 | 101.81 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 10.683 | 6.406 | 12.652 | 90.00 | 103.58 | 90.00 | -620.482 eV | 2.29% | Download CIF |
| MACE-OFF | Cc (9) | 11.169 | 6.584 | 12.764 | 90.00 | 104.62 | 90.00 | -92645.655 kJ/mol | 1.08% | Download CIF |
| UMA Best | Cc (9) | 11.296 | 6.642 | 13.163 | 90.00 | 101.83 | 90.00 | -614.278 eV | 0.02% | Download CIF |
| GAFF+MACE | Cc (9) | 10.701 | 6.440 | 12.654 | 90.00 | 102.51 | 90.00 | -620.302 eV | 2.08% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 11.222 | 6.578 | 12.825 | 90.00 | 105.78 | 90.00 | -92645.629 kJ/mol | 1.05% | Download CIF |
| GAFF+UMA | Cc (9) | 11.107 | 6.721 | 13.248 | 90.00 | 100.86 | 90.00 | -614.156 eV | 0.68% | 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.