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) | 7.523 | 8.099 | 12.097 | 92.76 | 91.68 | 116.72 | - | - | Download CIF |
| MACE | P-1 (2) | 7.494 | 8.074 | 11.882 | 92.44 | 91.35 | 116.54 | -431.256 eV | 0.49% | Download CIF |
| MACE-OFF | P-1 (2) | 6.917 | 6.937 | 11.356 | 81.47 | 82.43 | 66.56 | -44135.058 kJ/mol | 11.30% | Download CIF |
| UMA Best | P-1 (2) | 7.515 | 8.085 | 12.063 | 92.56 | 91.75 | 116.64 | -429.394 eV | 0.13% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.360 | 8.092 | 11.877 | 87.93 | 89.11 | 64.52 | -431.158 eV | 6.20% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.327 | 7.784 | 11.822 | 85.38 | 88.35 | 62.78 | -44598.693 kJ/mol | 7.45% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.524 | 8.060 | 12.074 | 92.17 | 91.60 | 116.61 | -429.323 eV | 0.19% | 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.