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) | 7.152 | 8.375 | 13.277 | 88.44 | 79.28 | 82.80 | - | - | Download CIF |
| MACE | P-1 (2) | 7.363 | 8.064 | 13.373 | 89.64 | 75.87 | 85.81 | -517.504 eV | 1.94% | Download CIF |
| MACE-OFF | P-1 (2) | 7.031 | 8.102 | 13.068 | 87.19 | 79.11 | 83.15 | -55180.934 kJ/mol | 1.25% | Download CIF |
| UMA Best | P-1 (2) | 7.117 | 8.339 | 13.246 | 88.49 | 79.33 | 82.89 | -515.296 eV | 0.21% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.501 | 7.567 | 13.690 | 104.68 | 92.54 | 93.54 | -517.539 eV | 6.67% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.128 | 8.004 | 12.979 | 84.67 | 79.13 | 82.73 | -55180.919 kJ/mol | 1.54% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.098 | 8.241 | 13.117 | 86.71 | 79.49 | 82.78 | -515.285 eV | 0.78% | 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.