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 | P21/c (14) | 16.666 | 4.776 | 19.054 | 90.00 | 124.82 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.635 | 4.732 | 18.456 | 90.00 | 123.90 | 90.00 | -794.324 eV | 1.79% | Download CIF |
| MACE-OFF | P21/c (14) | 16.183 | 4.703 | 18.042 | 90.00 | 123.65 | 90.00 | -107516.681 kJ/mol | 1.73% | Download CIF |
| UMA Best | P21/c (14) | 16.536 | 4.717 | 18.979 | 90.00 | 124.98 | 90.00 | -788.617 eV | 0.42% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.814 | 4.724 | 18.464 | 90.00 | 124.65 | 90.00 | -794.300 eV | 1.56% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.228 | 4.651 | 18.073 | 90.00 | 123.36 | 90.00 | -107516.680 kJ/mol | 1.87% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.033 | 4.594 | 19.019 | 90.00 | 120.85 | 90.00 | -788.474 eV | 1.67% | 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.