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) | 5.508 | 9.126 | 22.896 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.783 | 9.099 | 22.024 | 90.00 | 90.00 | 90.00 | -805.384 eV | 1.52% | Download CIF |
| MACE-OFF | P212121 (19) | 6.025 | 7.637 | 22.804 | 90.00 | 90.00 | 90.00 | -108913.858 kJ/mol | 4.35% | Download CIF |
| UMA | P212121 (19) | 5.543 | 9.315 | 22.253 | 90.00 | 90.00 | 90.00 | -804.113 eV | 0.92% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.426 | 9.416 | 22.870 | 90.00 | 90.00 | 90.00 | -806.489 eV | 0.79% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.417 | 9.458 | 21.571 | 90.00 | 90.00 | 90.00 | -109819.827 kJ/mol | 1.85% | Download CIF |
| GAFF+UMA Best | P212121 (19) | 5.513 | 9.227 | 22.777 | 90.00 | 90.00 | 90.00 | -804.069 eV | 0.29% | 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.