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) | 7.597 | 26.174 | 12.492 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.343 | 25.625 | 13.253 | 90.00 | 90.00 | 90.00 | -1706.532 eV | 1.92% | Download CIF |
| MACE-OFF | Pbca (61) | 7.567 | 26.002 | 12.292 | 90.00 | 90.00 | 90.00 | -207179.136 kJ/mol | 0.44% | Download CIF |
| UMA Best | Pbca (61) | 7.597 | 26.171 | 12.495 | 90.00 | 90.00 | 90.00 | -1699.607 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.344 | 25.742 | 13.210 | 90.00 | 90.00 | 90.00 | -1706.516 eV | 1.79% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.570 | 26.003 | 12.252 | 90.00 | 90.00 | 90.00 | -207179.112 kJ/mol | 0.49% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.606 | 26.120 | 12.522 | 90.00 | 90.00 | 90.00 | -1699.397 eV | 0.09% | 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.