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) | 7.043 | 17.690 | 12.852 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.075 | 17.822 | 12.488 | 90.00 | 90.00 | 90.00 | -1082.607 eV | 0.67% | Download CIF |
| MACE-OFF | Pbca (61) | 6.779 | 17.574 | 12.551 | 90.00 | 90.00 | 90.00 | -135872.627 kJ/mol | 1.13% | Download CIF |
| UMA Best | Pbca (61) | 7.059 | 17.701 | 12.852 | 90.00 | 90.00 | 90.00 | -1079.881 eV | 0.05% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.033 | 17.979 | 12.466 | 90.00 | 90.00 | 90.00 | -1082.583 eV | 0.80% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 6.708 | 17.709 | 12.548 | 90.00 | 90.00 | 90.00 | -135872.570 kJ/mol | 1.20% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.150 | 17.652 | 12.882 | 90.00 | 90.00 | 90.00 | -1079.625 eV | 0.33% | 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.