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) | 9.893 | 10.239 | 13.682 | 93.84 | 107.83 | 106.63 | - | - | Download CIF |
| MACE | P-1 (2) | 9.736 | 10.036 | 13.493 | 93.56 | 109.34 | 105.69 | -834.738 eV | 1.08% | Download CIF |
| MACE-OFF | P-1 (2) | 9.594 | 9.956 | 13.412 | 93.46 | 109.19 | 106.27 | -93589.720 kJ/mol | 1.49% | Download CIF |
| UMA Best | P-1 (2) | 9.829 | 10.150 | 13.659 | 93.65 | 108.47 | 106.47 | -830.612 eV | 0.37% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.736 | 9.894 | 13.583 | 91.12 | 110.83 | 104.87 | -834.762 eV | 1.64% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.509 | 9.929 | 13.415 | 79.56 | 70.00 | 74.39 | -93589.706 kJ/mol | 9.28% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.674 | 10.188 | 13.715 | 90.02 | 110.32 | 105.80 | -830.511 eV | 1.15% | 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.