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) | 11.912 | 7.781 | 19.406 | 90.00 | 117.08 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.629 | 7.700 | 19.922 | 90.00 | 115.48 | 90.00 | -1039.788 eV | 1.16% | Download CIF |
| MACE-OFF | P21/c (14) | 11.792 | 7.744 | 18.788 | 90.00 | 118.16 | 90.00 | -130405.108 kJ/mol | 0.88% | Download CIF |
| UMA Best | P21/c (14) | 11.931 | 7.788 | 19.416 | 90.00 | 117.10 | 90.00 | -1035.038 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.479 | 8.010 | 19.499 | 90.00 | 116.60 | 90.00 | -1039.619 eV | 1.22% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.824 | 7.735 | 17.517 | 90.00 | 110.02 | 90.00 | -130404.979 kJ/mol | 2.50% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.964 | 7.811 | 18.126 | 90.00 | 109.17 | 90.00 | -1034.972 eV | 1.97% | 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.