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) | 7.228 | 7.888 | 20.958 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.245 | 7.747 | 20.857 | 90.00 | 90.00 | 90.00 | -767.998 eV | 0.42% | Download CIF |
| MACE-OFF | P212121 (19) | 6.922 | 7.608 | 21.359 | 90.00 | 90.00 | 90.00 | -101475.015 kJ/mol | 1.62% | Download CIF |
| UMA Best | P212121 (19) | 7.229 | 7.891 | 20.968 | 90.00 | 90.00 | 90.00 | -764.675 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.651 | 6.698 | 24.658 | 90.00 | 90.00 | 90.00 | -768.426 eV | 6.79% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.507 | 6.933 | 24.952 | 90.00 | 90.00 | 90.00 | -101474.979 kJ/mol | 6.86% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.739 | 7.450 | 24.331 | 90.00 | 90.00 | 90.00 | -764.434 eV | 4.74% | 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.