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) | 14.901 | 11.967 | 17.987 | 90.00 | 92.98 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.937 | 11.786 | 17.786 | 90.00 | 92.66 | 90.00 | -2180.637 eV | 0.51% | Download CIF |
| MACE-OFF | P21/c (14) | 14.801 | 11.754 | 17.680 | 90.00 | 93.27 | 90.00 | -206249.132 kJ/mol | 0.72% | Download CIF |
| UMA Best | P21/c (14) | 14.905 | 11.969 | 17.990 | 90.00 | 92.98 | 90.00 | -2174.485 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.026 | 11.846 | 17.434 | 90.00 | 92.89 | 90.00 | -2180.966 eV | 0.83% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.993 | 11.812 | 17.452 | 90.00 | 94.45 | 90.00 | -206249.005 kJ/mol | 0.95% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.037 | 12.051 | 17.685 | 90.00 | 94.40 | 90.00 | -2174.324 eV | 0.68% | 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.