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 | P21/c (14) | 13.160 | 9.682 | 14.481 | 90.00 | 105.48 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.563 | 9.472 | 14.119 | 90.00 | 106.51 | 90.00 | -1142.568 eV | 1.63% | Download CIF |
| MACE-OFF | P21/c (14) | 12.916 | 9.409 | 14.062 | 90.00 | 103.70 | 90.00 | -160471.925 kJ/mol | 1.43% | Download CIF |
| UMA Best | P21/c (14) | 13.144 | 9.659 | 14.467 | 90.00 | 105.40 | 90.00 | -1139.709 eV | 0.08% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.474 | 9.433 | 14.131 | 90.00 | 106.51 | 90.00 | -1142.540 eV | 1.79% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.860 | 9.201 | 14.244 | 90.00 | 104.43 | 90.00 | -160471.922 kJ/mol | 1.58% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.145 | 9.493 | 14.450 | 90.00 | 105.62 | 90.00 | -1139.590 eV | 0.39% | 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.