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) | 6.143 | 13.801 | 15.289 | 105.69 | 100.77 | 98.81 | - | - | Download CIF |
| MACE | P-1 (2) | 6.111 | 13.652 | 15.234 | 106.05 | 100.69 | 98.62 | -820.933 eV | 0.39% | Download CIF |
| MACE-OFF | P-1 (2) | 6.015 | 13.637 | 14.733 | 104.28 | 101.01 | 98.59 | -76338.652 kJ/mol | 1.32% | Download CIF |
| UMA Best | P-1 (2) | 6.148 | 13.832 | 15.298 | 105.57 | 100.81 | 98.89 | -818.087 eV | 0.08% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.055 | 13.812 | 15.197 | 107.10 | 99.81 | 99.92 | -820.928 eV | 0.68% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.971 | 14.060 | 14.630 | 106.08 | 100.17 | 100.34 | -76338.526 kJ/mol | 1.73% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.044 | 14.224 | 15.228 | 107.22 | 100.02 | 100.16 | -817.956 eV | 1.18% | 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.