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) | 7.763 | 8.831 | 25.878 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.656 | 8.887 | 24.303 | 90.00 | 90.00 | 90.00 | -1232.674 eV | 1.35% | Download CIF |
| MACE-OFF | P212121 (19) | 7.715 | 8.746 | 25.627 | 90.00 | 90.00 | 90.00 | -125108.348 kJ/mol | 0.42% | Download CIF |
| UMA Best | P212121 (19) | 7.765 | 8.834 | 25.882 | 90.00 | 90.00 | 90.00 | -1226.451 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.640 | 8.930 | 25.536 | 90.00 | 90.00 | 90.00 | -1231.867 eV | 0.67% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.773 | 8.545 | 26.118 | 90.00 | 90.00 | 90.00 | -125108.144 kJ/mol | 0.72% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.933 | 8.588 | 26.318 | 90.00 | 90.00 | 90.00 | -1226.231 eV | 1.11% | 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.