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 | P-1 (2) | 3.929 | 11.355 | 13.325 | 78.54 | 83.01 | 81.08 | - | - | Download CIF |
| MACE | P-1 (2) | 3.914 | 11.040 | 13.190 | 78.64 | 82.05 | 80.33 | -393.852 eV | 0.86% | Download CIF |
| MACE-OFF | P-1 (2) | 3.876 | 11.029 | 13.042 | 78.29 | 83.66 | 81.04 | -46486.148 kJ/mol | 1.14% | Download CIF |
| UMA Best | P-1 (2) | 3.930 | 11.371 | 13.340 | 78.58 | 83.07 | 81.11 | -392.399 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 3.929 | 10.976 | 13.254 | 78.37 | 83.08 | 80.87 | -393.859 eV | 0.69% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 3.958 | 10.954 | 12.629 | 78.87 | 85.26 | 80.61 | -46486.145 kJ/mol | 1.86% | Download CIF |
| GAFF+UMA | P-1 (2) | 3.929 | 11.209 | 12.925 | 78.14 | 85.56 | 81.44 | -392.377 eV | 1.02% | 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.