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) | 3.876 | 13.791 | 15.479 | 90.00 | 98.54 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.929 | 13.943 | 15.301 | 90.00 | 101.49 | 90.00 | -525.169 eV | 0.87% | Download CIF |
| MACE-OFF | P21/c (14) | 3.731 | 14.177 | 15.299 | 90.00 | 96.04 | 90.00 | -82321.239 kJ/mol | 1.51% | Download CIF |
| UMA Best | P21/c (14) | 3.877 | 13.799 | 15.486 | 90.00 | 98.53 | 90.00 | -523.282 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.687 | 14.649 | 15.276 | 90.00 | 98.49 | 90.00 | -525.168 eV | 2.07% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.727 | 14.242 | 15.285 | 90.00 | 96.23 | 90.00 | -82321.243 kJ/mol | 1.61% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.874 | 14.297 | 15.606 | 90.00 | 99.99 | 90.00 | -523.195 eV | 0.89% | 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.