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) | 10.250 | 10.691 | 12.263 | 105.46 | 110.74 | 92.30 | - | - | Download CIF |
| MACE | P-1 (2) | 10.213 | 10.568 | 12.256 | 104.83 | 111.11 | 92.44 | -778.700 eV | 0.37% | Download CIF |
| MACE-OFF | P-1 (2) | 10.167 | 10.421 | 12.001 | 106.43 | 111.57 | 93.09 | -81114.628 kJ/mol | 1.15% | Download CIF |
| UMA Best | P-1 (2) | 10.207 | 10.596 | 12.198 | 105.40 | 110.90 | 92.39 | -778.401 eV | 0.33% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.956 | 10.600 | 12.426 | 104.86 | 110.21 | 94.20 | -778.634 eV | 1.12% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.853 | 10.555 | 12.203 | 106.62 | 110.51 | 93.45 | -81114.567 kJ/mol | 1.17% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.978 | 10.630 | 12.390 | 105.87 | 110.10 | 93.51 | -778.290 eV | 0.92% | 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.