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) | 8.642 | 9.902 | 11.888 | 82.12 | 71.41 | 82.88 | - | - | Download CIF |
| MACE | P-1 (2) | 8.651 | 9.863 | 12.056 | 82.24 | 70.67 | 84.13 | -672.073 eV | 0.51% | Download CIF |
| MACE-OFF | P-1 (2) | 8.584 | 9.642 | 11.694 | 83.05 | 72.04 | 82.96 | -78226.747 kJ/mol | 0.97% | Download CIF |
| UMA Best | P-1 (2) | 8.649 | 9.912 | 11.895 | 82.14 | 71.45 | 82.94 | -670.195 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.639 | 9.641 | 12.311 | 84.35 | 69.70 | 86.67 | -672.114 eV | 1.75% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.126 | 9.850 | 10.812 | 81.18 | 72.55 | 79.18 | -78226.719 kJ/mol | 3.06% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.999 | 10.238 | 11.461 | 78.03 | 70.88 | 78.45 | -670.107 eV | 2.69% | 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.