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 | P1 (1) | 7.981 | 8.997 | 19.183 | 78.86 | 84.93 | 88.72 | - | - | Download CIF |
| MACE | P1 (1) | 7.943 | 8.817 | 18.754 | 78.80 | 84.37 | 89.36 | -907.761 eV | 0.90% | Download CIF |
| MACE-OFF | P1 (1) | 7.925 | 8.782 | 18.428 | 79.68 | 85.17 | 88.41 | -102614.971 kJ/mol | 1.30% | Download CIF |
| UMA Best | P1 (1) | 7.966 | 8.986 | 19.152 | 78.90 | 84.93 | 88.71 | -904.073 eV | 0.09% | Download CIF |
| GAFF+MACE | P1 (1) | 7.976 | 8.911 | 18.367 | 78.68 | 83.64 | 89.38 | -907.741 eV | 1.08% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 7.886 | 8.864 | 18.429 | 79.43 | 85.37 | 88.77 | -102614.948 kJ/mol | 1.20% | Download CIF |
| GAFF+UMA | P1 (1) | 7.934 | 9.047 | 18.797 | 79.05 | 85.13 | 89.02 | -904.051 eV | 0.59% | 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.