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) | 7.927 | 9.203 | 9.591 | 74.54 | 76.10 | 79.56 | - | - | Download CIF |
| MACE | P-1 (2) | 7.825 | 9.169 | 9.529 | 74.36 | 75.27 | 79.24 | -440.476 eV | 0.51% | Download CIF |
| MACE-OFF | P-1 (2) | 7.849 | 9.118 | 9.168 | 74.26 | 76.83 | 78.49 | -51858.707 kJ/mol | 1.25% | Download CIF |
| UMA Best | P-1 (2) | 7.860 | 9.192 | 9.552 | 74.67 | 76.08 | 79.47 | -438.275 eV | 0.25% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.887 | 9.201 | 9.437 | 73.72 | 73.50 | 77.51 | -440.486 eV | 0.86% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.926 | 9.092 | 9.107 | 73.40 | 76.13 | 77.08 | -51858.715 kJ/mol | 1.38% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.973 | 9.167 | 9.499 | 72.85 | 74.81 | 76.21 | -438.230 eV | 0.91% | 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.