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) | 18.550 | 5.543 | 18.780 | 90.00 | 105.43 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 18.549 | 5.545 | 18.845 | 90.00 | 105.51 | 90.00 | -1290.983 eV | 0.07% | Download CIF |
| MACE-OFF | P21/c (14) | 16.556 | 4.945 | 17.710 | 90.00 | 102.06 | 90.00 | -127395.140 kJ/mol | 4.85% | Download CIF |
| UMA | P21/c (14) | 18.313 | 5.559 | 18.950 | 90.00 | 104.57 | 90.00 | -1284.085 eV | 0.49% | Download CIF |
| GAFF+MACE | P21/c (14) | 18.514 | 5.397 | 19.482 | 90.00 | 104.57 | 90.00 | -1290.760 eV | 1.17% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 18.037 | 5.619 | 18.038 | 90.00 | 107.00 | 90.00 | -128825.207 kJ/mol | 1.49% | Download CIF |
| GAFF+UMA | P21/c (14) | 18.414 | 5.564 | 18.734 | 90.00 | 105.58 | 90.00 | -1284.596 eV | 0.24% | 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.