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) | 8.339 | 8.591 | 11.248 | 92.32 | 104.22 | 114.11 | - | - | Download CIF |
| MACE | P-1 (2) | 8.147 | 8.257 | 11.653 | 91.02 | 106.17 | 114.35 | -479.390 eV | 1.96% | Download CIF |
| MACE-OFF | P-1 (2) | 8.064 | 8.492 | 10.967 | 92.21 | 103.56 | 114.07 | -60489.182 kJ/mol | 1.23% | Download CIF |
| UMA Best | P-1 (2) | 8.386 | 8.599 | 11.292 | 92.15 | 103.98 | 114.22 | -476.059 eV | 0.23% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.809 | 9.142 | 10.791 | 78.52 | 84.50 | 71.95 | -479.089 eV | 9.81% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.585 | 9.021 | 10.760 | 79.16 | 84.78 | 73.14 | -60488.902 kJ/mol | 9.88% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.970 | 9.259 | 11.014 | 79.77 | 83.20 | 71.95 | -475.708 eV | 9.39% | 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.