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 | P1 (1) | 10.924 | 13.289 | 13.973 | 63.68 | 81.34 | 81.12 | - | - | Download CIF |
| MACE | P1 (1) | 10.505 | 12.849 | 14.284 | 65.16 | 82.77 | 81.02 | -1175.435 eV | 1.84% | Download CIF |
| MACE-OFF | P1 (1) | 10.576 | 13.069 | 13.772 | 64.01 | 81.26 | 80.93 | -133285.663 kJ/mol | 1.10% | Download CIF |
| UMA Best | P1 (1) | 10.925 | 13.292 | 13.980 | 63.69 | 81.34 | 81.12 | -1170.254 eV | 0.02% | Download CIF |
| GAFF+MACE | P1 (1) | 11.119 | 12.673 | 13.966 | 64.73 | 79.08 | 79.64 | -1175.059 eV | 1.52% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 10.826 | 12.969 | 13.674 | 63.52 | 80.01 | 80.78 | -133285.456 kJ/mol | 1.08% | Download CIF |
| GAFF+UMA | P1 (1) | 11.108 | 13.141 | 13.745 | 63.42 | 79.94 | 80.81 | -1170.082 eV | 0.92% | 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.