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 | P-1 (2) | 7.886 | 9.074 | 30.790 | 89.91 | 85.28 | 88.56 | - | - | Download CIF |
| MACE | P-1 (2) | 7.691 | 9.125 | 30.482 | 90.24 | 93.38 | 90.87 | -1497.045 eV | 1.67% | Download CIF |
| MACE-OFF | P-1 (2) | 7.740 | 8.689 | 29.890 | 90.43 | 96.81 | 90.90 | -157949.968 kJ/mol | 2.84% | Download CIF |
| UMA | P-1 (2) | 7.873 | 8.921 | 30.648 | 90.44 | 94.89 | 91.60 | -1492.825 eV | 1.61% | Download CIF |
| GAFF+MACE Best | P-1 (2) | 7.817 | 9.094 | 29.953 | 89.09 | 85.78 | 89.63 | -1496.936 eV | 0.86% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.715 | 9.222 | 28.969 | 89.81 | 82.82 | 88.95 | -157948.846 kJ/mol | 1.89% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.786 | 9.492 | 29.719 | 90.08 | 96.67 | 91.46 | -1491.929 eV | 2.90% | 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.