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) | 6.897 | 11.252 | 12.799 | 90.00 | 103.09 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.916 | 11.091 | 12.305 | 90.00 | 103.38 | 90.00 | -638.928 eV | 0.95% | Download CIF |
| MACE-OFF | P21 (4) | 7.118 | 10.762 | 11.959 | 90.00 | 95.00 | 90.00 | -83775.995 kJ/mol | 3.10% | Download CIF |
| UMA Best | P21 (4) | 6.872 | 11.231 | 12.724 | 90.00 | 103.05 | 90.00 | -636.340 eV | 0.19% | Download CIF |
| GAFF+MACE | P21 (4) | 6.953 | 10.612 | 12.113 | 90.00 | 102.93 | 90.00 | -639.080 eV | 1.99% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.741 | 10.939 | 12.816 | 90.00 | 105.08 | 90.00 | -83775.773 kJ/mol | 1.05% | Download CIF |
| GAFF+UMA | P21 (4) | 6.769 | 11.234 | 12.954 | 90.00 | 103.99 | 90.00 | -636.308 eV | 0.62% | 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.