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 | C2/c (15) | 31.808 | 4.631 | 19.038 | 90.00 | 122.84 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 31.878 | 4.359 | 18.647 | 90.00 | 120.86 | 90.00 | -1522.237 eV | 1.54% | Download CIF |
| MACE-OFF | C2/c (15) | 31.638 | 4.481 | 18.373 | 90.00 | 122.37 | 90.00 | -194071.271 kJ/mol | 1.26% | Download CIF |
| UMA Best | C2/c (15) | 31.824 | 4.631 | 19.020 | 90.00 | 122.76 | 90.00 | -1520.974 eV | 0.03% | Download CIF |
| GAFF+MACE | C2/c (15) | 32.091 | 4.475 | 18.215 | 90.00 | 122.05 | 90.00 | -1522.126 eV | 1.50% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 31.599 | 4.420 | 18.259 | 90.00 | 123.82 | 90.00 | -194071.690 kJ/mol | 1.64% | Download CIF |
| GAFF+UMA | C2/c (15) | 31.930 | 4.670 | 18.544 | 90.00 | 123.39 | 90.00 | -1520.914 eV | 0.69% | 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.