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) | 6.152 | 14.026 | 19.067 | 74.20 | 85.16 | 89.65 | - | - | Download CIF |
| MACE Best | P-1 (2) | 6.152 | 14.026 | 19.067 | 74.20 | 85.16 | 89.65 | - | 0.00% | Download CIF |
| MACE-OFF | P-1 (2) | 5.923 | 13.741 | 19.152 | 107.10 | 92.76 | 92.81 | -211507.577 kJ/mol | 5.08% | Download CIF |
| UMA | P-1 (2) | 6.294 | 14.310 | 19.559 | 74.39 | 85.24 | 89.60 | -902.991 eV | 1.18% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.152 | 14.026 | 19.067 | 74.20 | 85.16 | 89.65 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.922 | 13.705 | 18.935 | 105.37 | 93.45 | 92.07 | -211507.556 kJ/mol | 5.00% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.296 | 14.134 | 19.862 | 105.40 | 94.36 | 90.45 | -902.970 eV | 5.03% | 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.