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) | 9.654 | 12.635 | 13.557 | 102.15 | 98.83 | 108.25 | - | - | Download CIF |
| MACE | P-1 (2) | 9.543 | 12.330 | 13.258 | 102.51 | 96.50 | 111.16 | -963.304 eV | 1.48% | Download CIF |
| MACE-OFF | P-1 (2) | 9.480 | 12.392 | 13.232 | 102.90 | 97.30 | 108.80 | -114316.209 kJ/mol | 1.28% | Download CIF |
| UMA Best | P-1 (2) | 9.578 | 12.521 | 13.507 | 102.43 | 98.19 | 108.33 | -958.973 eV | 0.44% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.507 | 11.970 | 13.116 | 100.74 | 96.78 | 107.62 | -963.210 eV | 2.05% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.489 | 11.868 | 12.894 | 98.74 | 98.75 | 106.88 | -114316.188 kJ/mol | 2.56% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.788 | 12.133 | 12.878 | 97.77 | 97.99 | 106.08 | -958.881 eV | 2.41% | 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.