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) | 9.109 | 9.263 | 9.755 | 103.41 | 102.79 | 107.08 | - | - | Download CIF |
| MACE | P-1 (2) | 9.097 | 9.162 | 9.558 | 99.56 | 106.60 | 107.11 | -498.710 eV | 1.25% | Download CIF |
| MACE-OFF | P-1 (2) | 8.902 | 9.065 | 9.534 | 103.87 | 101.73 | 108.36 | -54056.663 kJ/mol | 1.37% | Download CIF |
| UMA Best | P-1 (2) | 9.081 | 9.245 | 9.733 | 103.36 | 102.67 | 107.15 | -496.445 eV | 0.14% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.054 | 9.312 | 9.531 | 108.78 | 97.22 | 107.10 | -498.741 eV | 1.59% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.955 | 9.164 | 9.439 | 103.43 | 101.73 | 109.67 | -54056.638 kJ/mol | 1.34% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.048 | 9.280 | 9.585 | 103.41 | 102.29 | 109.03 | -496.436 eV | 0.66% | 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.