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) | 11.079 | 11.304 | 12.478 | 90.00 | 92.57 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.676 | 12.172 | 12.034 | 90.00 | 90.07 | 90.00 | -1135.546 eV | 2.71% | Download CIF |
| MACE-OFF | P21/c (14) | 10.853 | 10.698 | 12.017 | 90.00 | 92.03 | 90.00 | -92490.163 kJ/mol | 1.90% | Download CIF |
| UMA | P21/c (14) | 11.045 | 11.204 | 12.361 | 90.00 | 92.39 | 90.00 | -1134.264 eV | 0.37% | Download CIF |
| GAFF+MACE Best | P21/c (14) | 11.079 | 11.304 | 12.478 | 90.00 | 92.57 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.912 | 10.706 | 12.112 | 90.00 | 92.09 | 90.00 | -92490.135 kJ/mol | 1.67% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.016 | 11.095 | 12.461 | 90.00 | 93.10 | 90.00 | -1134.245 eV | 0.47% | 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.