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 | P212121 (19) | 7.984 | 13.591 | 23.269 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.972 | 13.574 | 21.734 | 90.00 | 90.00 | 90.00 | -1731.694 eV | 1.15% | Download CIF |
| MACE-OFF | P212121 (19) | 7.841 | 13.398 | 22.692 | 90.00 | 90.00 | 90.00 | -171488.722 kJ/mol | 0.95% | Download CIF |
| UMA Best | P212121 (19) | 7.985 | 13.593 | 23.273 | 90.00 | 90.00 | 90.00 | -1725.089 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.859 | 13.231 | 22.671 | 90.00 | 90.00 | 90.00 | -1731.248 eV | 1.13% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.818 | 13.337 | 23.061 | 90.00 | 90.00 | 90.00 | -171488.623 kJ/mol | 0.81% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.938 | 13.470 | 23.623 | 90.00 | 90.00 | 90.00 | -1724.898 eV | 0.50% | 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.