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) | 6.718 | 13.812 | 26.102 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 6.873 | 13.655 | 25.353 | 90.00 | 90.00 | 90.00 | -1598.132 eV | 1.05% | Download CIF |
| MACE-OFF | Pbca (61) | 6.647 | 13.659 | 25.470 | 90.00 | 90.00 | 90.00 | -186245.594 kJ/mol | 0.76% | Download CIF |
| UMA Best | Pbca (61) | 6.730 | 13.830 | 26.120 | 90.00 | 90.00 | 90.00 | -1594.637 eV | 0.06% | Download CIF |
| GAFF+MACE | Pbca (61) | 6.947 | 13.622 | 25.326 | 90.00 | 90.00 | 90.00 | -1598.146 eV | 1.29% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 6.704 | 13.524 | 25.460 | 90.00 | 90.00 | 90.00 | -186245.596 kJ/mol | 0.79% | Download CIF |
| GAFF+UMA | Pbca (61) | 6.899 | 13.632 | 26.154 | 90.00 | 90.00 | 90.00 | -1594.487 eV | 0.70% | 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.