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) | 6.827 | 13.595 | 16.279 | 72.03 | 87.90 | 87.69 | - | - | Download CIF |
| MACE | P1 (1) | 6.751 | 13.177 | 15.866 | 71.64 | 87.81 | 87.06 | -914.806 eV | 1.22% | Download CIF |
| MACE-OFF | P1 (1) | 6.494 | 13.398 | 15.793 | 72.28 | 87.05 | 87.19 | -98023.004 kJ/mol | 1.70% | Download CIF |
| UMA Best | P1 (1) | 6.826 | 13.601 | 16.283 | 72.03 | 87.89 | 87.68 | -911.005 eV | 0.02% | Download CIF |
| GAFF+MACE | P1 (1) | 6.764 | 13.192 | 15.796 | 72.14 | 87.13 | 84.77 | -914.794 eV | 1.49% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 6.497 | 13.566 | 15.749 | 73.29 | 85.25 | 84.25 | -98022.939 kJ/mol | 2.06% | Download CIF |
| GAFF+UMA | P1 (1) | 6.689 | 13.733 | 16.047 | 72.86 | 85.60 | 84.42 | -910.980 eV | 1.33% | 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.