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) | 7.254 | 10.036 | 14.679 | 100.98 | 92.05 | 109.04 | - | - | Download CIF |
| MACE | P-1 (2) | 7.291 | 9.832 | 14.233 | 99.44 | 92.39 | 109.17 | -636.523 eV | 1.11% | Download CIF |
| MACE-OFF | P-1 (2) | 7.507 | 9.843 | 13.442 | 98.22 | 94.51 | 110.42 | -84428.351 kJ/mol | 2.92% | Download CIF |
| UMA Best | P-1 (2) | 7.259 | 10.042 | 14.691 | 100.98 | 92.03 | 109.03 | -634.638 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.485 | 9.930 | 13.721 | 80.22 | 89.51 | 69.13 | -636.562 eV | 7.65% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.370 | 9.970 | 13.659 | 98.69 | 93.46 | 111.17 | -84428.305 kJ/mol | 2.08% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.349 | 10.064 | 14.595 | 101.43 | 91.89 | 109.22 | -634.613 eV | 0.43% | 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.