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) | 7.289 | 11.811 | 21.344 | 90.00 | 101.14 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.119 | 11.227 | 21.300 | 90.00 | 98.43 | 90.00 | -1229.043 eV | 1.50% | Download CIF |
| MACE-OFF | P21/c (14) | 7.170 | 11.473 | 21.198 | 90.00 | 101.48 | 90.00 | -149019.449 kJ/mol | 0.89% | Download CIF |
| UMA Best | P21/c (14) | 7.292 | 11.814 | 21.351 | 90.00 | 101.14 | 90.00 | -1223.985 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.122 | 11.230 | 21.284 | 90.00 | 98.46 | 90.00 | -1229.041 eV | 1.50% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.205 | 11.483 | 21.150 | 90.00 | 101.98 | 90.00 | -149019.414 kJ/mol | 0.89% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.405 | 12.149 | 21.037 | 90.00 | 101.88 | 90.00 | -1223.723 eV | 1.05% | 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.