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) | 6.947 | 11.988 | 15.674 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.096 | 11.433 | 15.112 | 90.00 | 90.00 | 90.00 | -883.092 eV | 1.73% | Download CIF |
| MACE-OFF | Pnma (62) | 13.206 | 5.942 | 12.816 | 90.00 | 90.00 | 90.00 | -84516.892 kJ/mol | 26.46% | Download CIF |
| UMA | P212121 (19) | 7.019 | 11.891 | 15.637 | 90.00 | 90.00 | 90.00 | -878.026 eV | 0.35% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.083 | 11.478 | 15.110 | 90.00 | 90.00 | 90.00 | -883.095 eV | 1.63% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.014 | 11.825 | 15.613 | 90.00 | 90.00 | 90.00 | -85719.717 kJ/mol | 0.45% | Download CIF |
| GAFF+UMA Best | P212121 (19) | 7.018 | 11.936 | 15.606 | 90.00 | 90.00 | 90.00 | -878.009 eV | 0.31% | 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.