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 (4) | 9.141 | 8.148 | 14.365 | 90.00 | 103.40 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.842 | 7.756 | 14.385 | 90.00 | 102.58 | 90.00 | -678.598 eV | 1.44% | Download CIF |
| MACE-OFF | P21 (4) | 8.995 | 7.877 | 13.849 | 90.00 | 103.45 | 90.00 | -83052.659 kJ/mol | 1.42% | Download CIF |
| UMA Best | P21 (4) | 9.103 | 8.086 | 14.268 | 90.00 | 103.21 | 90.00 | -676.388 eV | 0.33% | Download CIF |
| GAFF+MACE | P21 (4) | 8.798 | 7.709 | 14.411 | 90.00 | 102.15 | 90.00 | -678.555 eV | 1.69% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.087 | 7.837 | 13.639 | 90.00 | 102.05 | 90.00 | -83052.662 kJ/mol | 1.70% | Download CIF |
| GAFF+UMA | P21 (4) | 9.191 | 8.038 | 13.955 | 90.00 | 102.41 | 90.00 | -676.380 eV | 0.88% | 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.