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 | Pna21 (33) | 9.248 | 11.792 | 9.807 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | Pna21 (33) | 9.252 | 11.799 | 9.843 | 90.00 | 90.00 | 90.00 | -730.585 eV | 0.08% | Download CIF |
| MACE-OFF | Pna21 (33) | 9.030 | 11.754 | 9.935 | 90.00 | 90.00 | 90.00 | -102818.216 kJ/mol | 0.66% | Download CIF |
| UMA | Pna21 (33) | 9.276 | 11.804 | 9.895 | 90.00 | 90.00 | 90.00 | -727.494 eV | 0.22% | Download CIF |
| GAFF+MACE | Pna21 (33) | 9.748 | 11.712 | 9.480 | 90.00 | 90.00 | 90.00 | -730.313 eV | 1.57% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 9.839 | 11.387 | 9.253 | 90.00 | 90.00 | 90.00 | -102817.834 kJ/mol | 2.58% | Download CIF |
| GAFF+UMA | Pna21 (33) | 9.699 | 11.523 | 9.819 | 90.00 | 90.00 | 90.00 | -727.074 eV | 1.21% | 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.