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) | 6.169 | 11.196 | 14.154 | 89.28 | 82.67 | 77.00 | - | - | Download CIF |
| MACE | P-1 (2) | 5.922 | 10.851 | 13.720 | 89.80 | 81.30 | 76.82 | -619.253 eV | 1.88% | Download CIF |
| MACE-OFF | P-1 (2) | 5.929 | 10.828 | 13.912 | 88.37 | 83.23 | 76.45 | -61691.921 kJ/mol | 1.67% | Download CIF |
| UMA Best | P-1 (2) | 6.104 | 11.126 | 14.084 | 88.90 | 82.96 | 76.97 | -614.860 eV | 0.43% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.789 | 10.857 | 14.095 | 89.78 | 81.17 | 75.56 | -619.227 eV | 1.92% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.796 | 10.848 | 14.025 | 88.73 | 82.24 | 74.75 | -61691.931 kJ/mol | 1.97% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.979 | 10.994 | 14.331 | 88.36 | 81.58 | 74.56 | -614.848 eV | 1.43% | 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.