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) | 9.281 | 14.016 | 13.695 | 90.00 | 118.99 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.258 | 13.912 | 13.668 | 90.00 | 118.73 | 90.00 | -1041.694 eV | 0.22% | Download CIF |
| MACE-OFF | P21/c (14) | 8.640 | 13.690 | 13.408 | 90.00 | 119.53 | 90.00 | -103785.943 kJ/mol | 1.94% | Download CIF |
| UMA Best | P21/c (14) | 9.283 | 14.024 | 13.700 | 90.00 | 119.01 | 90.00 | -1039.109 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.206 | 13.484 | 13.516 | 90.00 | 114.13 | 90.00 | -1041.648 eV | 1.44% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.998 | 13.639 | 13.344 | 90.00 | 119.29 | 90.00 | -103785.578 kJ/mol | 1.41% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.586 | 13.771 | 13.477 | 90.00 | 119.70 | 90.00 | -1038.847 eV | 1.17% | 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.