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 | C2/c (15) | 27.925 | 13.728 | 7.228 | 90.00 | 97.92 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 27.990 | 13.496 | 6.946 | 90.00 | 99.80 | 90.00 | -1834.686 eV | 1.15% | Download CIF |
| MACE-OFF | C2/c (15) | 27.439 | 13.961 | 7.143 | 90.00 | 97.94 | 90.00 | -251731.276 kJ/mol | 0.77% | Download CIF |
| UMA Best | C2/c (15) | 27.945 | 13.733 | 7.231 | 90.00 | 97.90 | 90.00 | -1825.953 eV | 0.03% | Download CIF |
| GAFF+MACE | C2/c (15) | 27.976 | 13.493 | 6.949 | 90.00 | 99.82 | 90.00 | -1834.686 eV | 1.14% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 27.406 | 13.849 | 7.183 | 90.00 | 97.83 | 90.00 | -251731.173 kJ/mol | 0.57% | Download CIF |
| GAFF+UMA | C2/c (15) | 27.934 | 13.759 | 7.282 | 90.00 | 97.71 | 90.00 | -1825.764 eV | 0.19% | 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.