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) | 11.291 | 7.823 | 14.582 | 90.00 | 106.10 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.719 | 7.458 | 14.966 | 90.00 | 106.51 | 90.00 | -793.225 eV | 1.89% | Download CIF |
| MACE-OFF | P21/c (14) | 10.801 | 7.230 | 14.010 | 90.00 | 95.90 | 90.00 | -112330.931 kJ/mol | 3.58% | Download CIF |
| UMA | P21/c (14) | 11.306 | 7.873 | 14.780 | 90.00 | 106.43 | 90.00 | -791.270 eV | 0.39% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.744 | 7.416 | 15.001 | 90.00 | 106.55 | 90.00 | -793.221 eV | 2.06% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.039 | 7.373 | 14.928 | 90.00 | 105.40 | 90.00 | -112841.937 kJ/mol | 1.79% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 11.335 | 7.861 | 14.698 | 90.00 | 106.25 | 90.00 | -791.209 eV | 0.29% | 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.