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) | 8.025 | 12.910 | 20.589 | 73.90 | 88.72 | 77.87 | - | - | Download CIF |
| MACE | P-1 (2) | 7.938 | 12.821 | 20.353 | 73.36 | 88.83 | 76.82 | -1325.933 eV | 0.64% | Download CIF |
| MACE-OFF | P-1 (2) | 7.921 | 12.741 | 19.944 | 74.38 | 88.76 | 78.27 | -177881.291 kJ/mol | 1.04% | Download CIF |
| UMA Best | P-1 (2) | 8.029 | 12.918 | 20.594 | 73.89 | 88.74 | 77.87 | -1321.728 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.929 | 12.893 | 20.255 | 72.85 | 88.65 | 76.31 | -1325.891 eV | 0.74% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.912 | 12.858 | 20.068 | 73.35 | 88.89 | 77.00 | -177881.099 kJ/mol | 0.87% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.972 | 12.972 | 20.486 | 73.40 | 88.67 | 76.83 | -1321.720 eV | 0.42% | 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.