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) | 12.462 | 11.590 | 11.969 | 90.00 | 109.87 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.387 | 11.381 | 11.519 | 90.00 | 108.81 | 90.00 | -1099.715 eV | 1.13% | Download CIF |
| MACE-OFF | P21/c (14) | 12.111 | 11.210 | 11.669 | 90.00 | 109.08 | 90.00 | -116544.928 kJ/mol | 1.51% | Download CIF |
| UMA Best | P21/c (14) | 12.439 | 11.466 | 11.858 | 90.00 | 109.31 | 90.00 | -1095.017 eV | 0.42% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.759 | 11.577 | 11.483 | 90.00 | 108.00 | 90.00 | -1099.309 eV | 1.27% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.265 | 11.426 | 11.222 | 90.00 | 105.50 | 90.00 | -116544.908 kJ/mol | 1.95% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.466 | 11.517 | 11.601 | 90.00 | 106.50 | 90.00 | -1094.933 eV | 0.94% | 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.