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) | 3.886 | 11.336 | 13.244 | 78.36 | 83.68 | 81.23 | - | - | Download CIF |
| MACE | P-1 (2) | 3.910 | 11.026 | 13.193 | 78.54 | 82.04 | 80.58 | -393.853 eV | 0.85% | Download CIF |
| MACE-OFF | P-1 (2) | 3.856 | 11.061 | 13.021 | 78.14 | 83.91 | 81.04 | -46486.148 kJ/mol | 0.87% | Download CIF |
| UMA Best | P-1 (2) | 3.888 | 11.345 | 13.255 | 78.39 | 83.72 | 81.23 | -392.396 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 3.929 | 10.976 | 13.255 | 78.37 | 83.09 | 80.87 | -393.859 eV | 0.81% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 3.956 | 10.956 | 12.632 | 78.83 | 85.25 | 80.61 | -46486.144 kJ/mol | 1.88% | Download CIF |
| GAFF+UMA | P-1 (2) | 3.929 | 11.209 | 12.925 | 78.14 | 85.56 | 81.44 | -392.377 eV | 0.99% | 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.