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) | 4.947 | 7.477 | 10.368 | 68.88 | 79.69 | 70.86 | - | - | Download CIF |
| MACE | P-1 (2) | 5.073 | 7.438 | 10.092 | 69.17 | 81.96 | 71.28 | -231.797 eV | 1.23% | Download CIF |
| MACE-OFF Best | P-1 (2) | 4.948 | 7.477 | 10.356 | 68.88 | 79.72 | 70.89 | -34057.250 kJ/mol | 0.03% | Download CIF |
| UMA | P-1 (2) | 4.999 | 7.514 | 10.457 | 69.04 | 79.78 | 70.79 | -230.983 eV | 0.43% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.399 | 6.998 | 9.729 | 73.04 | 82.91 | 74.17 | -231.844 eV | 4.61% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 4.946 | 7.532 | 10.345 | 104.05 | 100.78 | 108.93 | -34057.249 kJ/mol | 8.90% | Download CIF |
| GAFF+UMA | P-1 (2) | 4.976 | 7.482 | 10.525 | 108.27 | 92.49 | 109.30 | -230.977 eV | 8.75% | 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.