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 | P21/c (14) | 6.536 | 15.109 | 13.188 | 90.00 | 119.01 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.818 | 14.881 | 11.581 | 90.00 | 113.47 | 90.00 | -776.492 eV | 3.52% | Download CIF |
| MACE-OFF | P21/c (14) | 6.537 | 15.061 | 12.918 | 90.00 | 120.28 | 90.00 | -88947.748 kJ/mol | 0.51% | Download CIF |
| UMA Best | P21/c (14) | 6.540 | 15.116 | 13.196 | 90.00 | 119.05 | 90.00 | -776.056 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.804 | 14.893 | 11.597 | 90.00 | 113.45 | 90.00 | -776.490 eV | 3.45% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.541 | 15.099 | 13.010 | 90.00 | 119.80 | 90.00 | -88947.628 kJ/mol | 0.32% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.565 | 15.165 | 13.296 | 90.00 | 118.62 | 90.00 | -775.974 eV | 0.31% | 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.