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) | 9.182 | 12.490 | 25.220 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | P212121 (19) | 9.182 | 12.490 | 25.220 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P212121 (19) | 8.639 | 11.845 | 25.108 | 90.00 | 90.00 | 90.00 | -220414.013 kJ/mol | 1.92% | Download CIF |
| UMA | P212121 (19) | 9.254 | 13.106 | 24.799 | 90.00 | 90.00 | 90.00 | -1857.274 eV | 1.23% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.219 | 11.951 | 24.296 | 90.00 | 90.00 | 90.00 | -1861.175 eV | 1.40% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.087 | 12.245 | 24.723 | 90.00 | 90.00 | 90.00 | -222119.980 kJ/mol | 0.83% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.199 | 12.373 | 25.264 | 90.00 | 90.00 | 90.00 | -1858.085 eV | 0.21% | 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.