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) | 9.836 | 19.719 | 32.342 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.734 | 19.495 | 32.028 | 90.00 | 90.00 | 90.00 | -4080.453 eV | 0.52% | Download CIF |
| MACE-OFF | P212121 (19) | 9.662 | 19.221 | 31.956 | 90.00 | 90.00 | 90.00 | -433867.437 kJ/mol | 0.92% | Download CIF |
| UMA Best | P212121 (19) | 9.768 | 19.535 | 32.249 | 90.00 | 90.00 | 90.00 | -4065.878 eV | 0.32% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.645 | 19.370 | 31.680 | 90.00 | 90.00 | 90.00 | -4080.961 eV | 0.96% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.568 | 19.244 | 31.644 | 90.00 | 90.00 | 90.00 | -433867.627 kJ/mol | 1.22% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.653 | 19.420 | 31.927 | 90.00 | 90.00 | 90.00 | -4065.874 eV | 0.78% | 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.