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) | 7.277 | 11.157 | 18.678 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.176 | 10.987 | 17.890 | 90.00 | 90.00 | 90.00 | -991.397 eV | 1.19% | Download CIF |
| MACE-OFF | P212121 (19) | 7.190 | 10.979 | 18.477 | 90.00 | 90.00 | 90.00 | -104090.666 kJ/mol | 0.65% | Download CIF |
| UMA Best | P212121 (19) | 7.257 | 11.167 | 18.699 | 90.00 | 90.00 | 90.00 | -984.887 eV | 0.08% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.187 | 10.630 | 18.084 | 90.00 | 90.00 | 90.00 | -991.373 eV | 1.52% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.156 | 10.714 | 18.460 | 90.00 | 90.00 | 90.00 | -104090.798 kJ/mol | 1.13% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.253 | 10.907 | 18.695 | 90.00 | 90.00 | 90.00 | -984.929 eV | 0.44% | 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.