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) | 4.698 | 9.953 | 25.719 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 4.695 | 10.048 | 25.272 | 90.00 | 90.00 | 90.00 | -809.104 eV | 0.46% | Download CIF |
| MACE-OFF | P212121 (19) | 4.656 | 9.700 | 25.895 | 90.00 | 90.00 | 90.00 | -97144.777 kJ/mol | 0.69% | Download CIF |
| UMA Best | P212121 (19) | 4.700 | 9.960 | 25.727 | 90.00 | 90.00 | 90.00 | -805.530 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 4.681 | 10.167 | 24.973 | 90.00 | 90.00 | 90.00 | -809.112 eV | 0.90% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 4.629 | 9.770 | 25.905 | 90.00 | 90.00 | 90.00 | -97144.777 kJ/mol | 0.67% | Download CIF |
| GAFF+UMA | P212121 (19) | 4.711 | 10.003 | 25.383 | 90.00 | 90.00 | 90.00 | -805.527 eV | 0.35% | 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.