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 | P-1 (2) | 5.979 | 10.869 | 17.109 | 77.99 | 88.61 | 78.28 | - | - | Download CIF |
| MACE | P-1 (2) | 5.993 | 10.681 | 16.981 | 77.61 | 89.64 | 77.32 | -692.330 eV | 0.67% | Download CIF |
| MACE-OFF | P-1 (2) | 5.931 | 10.493 | 16.614 | 102.28 | 91.92 | 101.02 | -73818.643 kJ/mol | 5.85% | Download CIF |
| UMA Best | P-1 (2) | 5.975 | 10.868 | 17.104 | 77.94 | 88.71 | 78.31 | -689.155 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.415 | 10.462 | 16.392 | 104.41 | 96.38 | 104.05 | -692.426 eV | 8.09% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.513 | 10.194 | 16.212 | 103.57 | 97.63 | 101.89 | -73818.497 kJ/mol | 8.79% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.638 | 10.586 | 15.888 | 102.64 | 97.93 | 101.76 | -688.923 eV | 8.78% | 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.