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) | 9.703 | 11.778 | 26.408 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.261 | 11.706 | 25.496 | 90.00 | 90.00 | 90.00 | -2056.578 eV | 1.44% | Download CIF |
| MACE-OFF | P212121 (19) | 9.469 | 11.636 | 25.702 | 90.00 | 90.00 | 90.00 | -253676.647 kJ/mol | 1.05% | Download CIF |
| UMA Best | P212121 (19) | 9.703 | 11.782 | 26.411 | 90.00 | 90.00 | 90.00 | -2046.481 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.153 | 11.486 | 25.527 | 90.00 | 90.00 | 90.00 | -2056.417 eV | 1.91% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.547 | 11.588 | 25.665 | 90.00 | 90.00 | 90.00 | -253676.488 kJ/mol | 1.01% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.687 | 11.619 | 26.574 | 90.00 | 90.00 | 90.00 | -2045.874 eV | 0.36% | 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.