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 | P21 (4) | 11.374 | 6.795 | 17.737 | 90.00 | 106.33 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 11.008 | 6.675 | 17.212 | 90.00 | 106.74 | 90.00 | -862.878 eV | 1.36% | Download CIF |
| MACE-OFF | P21 (4) | 11.256 | 6.729 | 17.578 | 90.00 | 106.12 | 90.00 | -96676.767 kJ/mol | 0.50% | Download CIF |
| UMA Best | P21 (4) | 11.306 | 6.750 | 17.631 | 90.00 | 106.60 | 90.00 | -858.764 eV | 0.33% | Download CIF |
| GAFF+MACE | P21 (4) | 10.967 | 6.661 | 17.312 | 90.00 | 107.49 | 90.00 | -862.846 eV | 1.43% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 11.090 | 6.709 | 17.458 | 90.00 | 107.04 | 90.00 | -96676.781 kJ/mol | 0.96% | Download CIF |
| GAFF+UMA | P21 (4) | 11.239 | 6.822 | 17.664 | 90.00 | 107.08 | 90.00 | -858.655 eV | 0.40% | 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.