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) | 10.912 | 11.472 | 23.486 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 10.534 | 11.509 | 22.237 | 90.00 | 90.00 | 90.00 | -1797.297 eV | 1.52% | Download CIF |
| MACE-OFF | P212121 (19) | 10.606 | 11.257 | 22.181 | 90.00 | 90.00 | 90.00 | -205884.896 kJ/mol | 1.71% | Download CIF |
| UMA Best | P212121 (19) | 10.843 | 11.448 | 23.053 | 90.00 | 90.00 | 90.00 | -1790.770 eV | 0.45% | Download CIF |
| GAFF+MACE | P212121 (19) | 10.384 | 11.531 | 22.225 | 90.00 | 90.00 | 90.00 | -1797.306 eV | 1.79% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 10.597 | 11.356 | 22.309 | 90.00 | 90.00 | 90.00 | -205884.796 kJ/mol | 1.49% | Download CIF |
| GAFF+UMA | P212121 (19) | 10.750 | 11.457 | 22.842 | 90.00 | 90.00 | 90.00 | -1790.853 eV | 0.73% | 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.