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) | 8.316 | 9.237 | 12.748 | 81.00 | 71.73 | 75.39 | - | - | Download CIF |
| MACE | P-1 (2) | 8.051 | 9.003 | 12.328 | 81.73 | 72.10 | 75.40 | -595.558 eV | 1.60% | Download CIF |
| MACE-OFF | P-1 (2) | 8.050 | 8.961 | 12.261 | 82.43 | 72.40 | 77.26 | -69494.976 kJ/mol | 2.03% | Download CIF |
| UMA Best | P-1 (2) | 8.302 | 9.221 | 12.725 | 81.05 | 71.72 | 75.52 | -593.112 eV | 0.10% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.043 | 8.903 | 12.334 | 84.41 | 71.49 | 74.30 | -595.574 eV | 2.13% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.050 | 8.939 | 12.306 | 86.11 | 71.28 | 75.47 | -69494.973 kJ/mol | 2.17% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.399 | 8.972 | 12.547 | 85.94 | 71.69 | 73.67 | -593.050 eV | 1.53% | 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.