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) | 4.708 | 6.443 | 24.583 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 4.625 | 6.400 | 23.579 | 90.00 | 90.00 | 90.00 | -542.246 eV | 1.08% | Download CIF |
| MACE-OFF Best | P212121 (19) | 4.642 | 6.506 | 24.049 | 90.00 | 90.00 | 90.00 | -92268.200 kJ/mol | 0.76% | Download CIF |
| UMA | P212121 (19) | 4.780 | 6.530 | 25.007 | 90.00 | 90.00 | 90.00 | -539.218 eV | 0.77% | Download CIF |
| GAFF+MACE | P212121 (19) | 4.643 | 6.407 | 23.563 | 90.00 | 90.00 | 90.00 | -542.233 eV | 1.01% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 4.319 | 6.715 | 25.034 | 90.00 | 90.00 | 90.00 | -92268.147 kJ/mol | 2.39% | Download CIF |
| GAFF+UMA | P212121 (19) | 4.804 | 6.277 | 27.213 | 90.00 | 90.00 | 90.00 | -538.898 eV | 2.55% | 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.