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) | 8.671 | 18.768 | 24.660 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 8.362 | 18.395 | 24.078 | 90.00 | 90.00 | 90.00 | -2652.616 eV | 1.32% | Download CIF |
| MACE-OFF | Pbca (61) | 8.548 | 18.505 | 23.887 | 90.00 | 90.00 | 90.00 | -270873.254 kJ/mol | 0.99% | Download CIF |
| UMA Best | Pbca (61) | 8.656 | 18.770 | 24.638 | 90.00 | 90.00 | 90.00 | -2640.361 eV | 0.05% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.458 | 19.348 | 25.762 | 90.00 | 90.00 | 90.00 | -2651.256 eV | 3.59% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 8.436 | 18.551 | 24.133 | 90.00 | 90.00 | 90.00 | -270871.857 kJ/mol | 1.00% | Download CIF |
| GAFF+UMA | Pbca (61) | 8.493 | 18.852 | 24.592 | 90.00 | 90.00 | 90.00 | -2639.153 eV | 0.46% | 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.