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) | 4.239 | 11.456 | 11.984 | 113.27 | 96.53 | 95.59 | - | - | Download CIF |
| MACE | P-1 (2) | 4.200 | 11.310 | 12.041 | 113.41 | 96.57 | 94.47 | -334.021 eV | 0.56% | Download CIF |
| MACE-OFF | P-1 (2) | 4.322 | 11.320 | 11.448 | 61.96 | 79.34 | 86.20 | -38246.576 kJ/mol | 8.48% | Download CIF |
| UMA Best | P-1 (2) | 4.245 | 11.473 | 12.012 | 113.23 | 96.66 | 95.65 | -333.360 eV | 0.11% | Download CIF |
| GAFF+MACE | P-1 (2) | 4.767 | 11.238 | 11.298 | 62.07 | 89.80 | 78.32 | -333.984 eV | 10.31% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 4.607 | 10.747 | 11.177 | 62.40 | 82.01 | 80.95 | -38246.581 kJ/mol | 11.01% | Download CIF |
| GAFF+UMA | P-1 (2) | 4.756 | 11.069 | 11.530 | 61.49 | 81.65 | 79.44 | -333.338 eV | 10.89% | 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.