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) | 13.295 | 11.025 | 14.079 | 90.00 | 117.57 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.196 | 11.483 | 13.946 | 90.00 | 118.71 | 90.00 | -1213.891 eV | 2.33% | Download CIF |
| MACE-OFF | P21/c (14) | 12.818 | 10.726 | 13.885 | 90.00 | 117.98 | 90.00 | -126857.381 kJ/mol | 1.32% | Download CIF |
| UMA Best | P21/c (14) | 13.227 | 10.985 | 14.101 | 90.00 | 117.72 | 90.00 | -1208.606 eV | 0.19% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.258 | 11.487 | 13.926 | 90.00 | 118.95 | 90.00 | -1213.902 eV | 2.31% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.009 | 10.784 | 13.757 | 90.00 | 118.91 | 90.00 | -126857.403 kJ/mol | 1.23% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.256 | 11.068 | 13.946 | 90.00 | 118.82 | 90.00 | -1208.512 eV | 0.39% | 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.