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) | 10.423 | 10.291 | 8.966 | 90.00 | 99.66 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.199 | 10.836 | 7.373 | 90.00 | 103.76 | 90.00 | -622.603 eV | 7.06% | Download CIF |
| MACE-OFF | P21/c (14) | 10.181 | 10.166 | 8.739 | 90.00 | 99.30 | 90.00 | -84450.480 kJ/mol | 1.05% | Download CIF |
| UMA Best | P21/c (14) | 10.358 | 10.256 | 8.929 | 90.00 | 99.70 | 90.00 | -619.941 eV | 0.24% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.206 | 10.834 | 7.366 | 90.00 | 103.79 | 90.00 | -622.604 eV | 7.09% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.225 | 10.218 | 8.598 | 90.00 | 98.60 | 90.00 | -84450.485 kJ/mol | 1.22% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.340 | 10.241 | 8.824 | 90.00 | 99.45 | 90.00 | -619.909 eV | 0.50% | 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.