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/c (14) | 9.163 | 12.288 | 12.990 | 90.00 | 132.99 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.035 | 12.057 | 12.830 | 90.00 | 134.22 | 90.00 | -722.438 eV | 0.86% | Download CIF |
| MACE-OFF | P21/c (14) | 8.947 | 11.752 | 12.702 | 90.00 | 132.99 | 90.00 | -82947.612 kJ/mol | 1.49% | Download CIF |
| UMA Best | P21/c (14) | 9.126 | 12.227 | 12.950 | 90.00 | 132.98 | 90.00 | -718.387 eV | 0.20% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.080 | 12.072 | 12.836 | 90.00 | 134.85 | 90.00 | -722.452 eV | 0.81% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.064 | 11.717 | 12.641 | 90.00 | 133.22 | 90.00 | -82947.553 kJ/mol | 1.42% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.209 | 12.172 | 12.847 | 90.00 | 133.46 | 90.00 | -718.269 eV | 0.47% | 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.