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 | P21/c (14) | 16.689 | 10.481 | 26.364 | 90.00 | 102.92 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.601 | 10.408 | 26.296 | 90.00 | 102.83 | 90.00 | -2890.929 eV | 0.25% | Download CIF |
| MACE-OFF | P21/c (14) | 16.519 | 10.246 | 25.873 | 90.00 | 103.31 | 90.00 | -335180.096 kJ/mol | 0.89% | Download CIF |
| UMA Best | P21/c (14) | 16.693 | 10.482 | 26.368 | 90.00 | 102.92 | 90.00 | -2882.913 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.667 | 10.021 | 26.920 | 90.00 | 102.51 | 90.00 | -2891.036 eV | 1.14% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.536 | 10.243 | 25.835 | 90.00 | 102.71 | 90.00 | -335179.993 kJ/mol | 0.89% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.881 | 10.212 | 26.682 | 90.00 | 100.79 | 90.00 | -2882.551 eV | 1.02% | 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.