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) | 9.118 | 15.874 | 9.622 | 90.00 | 94.79 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.762 | 15.027 | 9.276 | 90.00 | 95.53 | 90.00 | -928.915 eV | 2.21% | Download CIF |
| MACE-OFF | P21 (4) | 8.776 | 15.596 | 9.427 | 90.00 | 95.37 | 90.00 | -104006.514 kJ/mol | 1.31% | Download CIF |
| UMA Best | P21 (4) | 8.967 | 15.911 | 9.609 | 90.00 | 94.99 | 90.00 | -925.768 eV | 0.36% | Download CIF |
| GAFF+MACE | P21 (4) | 8.479 | 15.358 | 9.366 | 90.00 | 95.19 | 90.00 | -928.608 eV | 2.19% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.748 | 15.343 | 9.468 | 90.00 | 92.65 | 90.00 | -104006.455 kJ/mol | 1.70% | Download CIF |
| GAFF+UMA | P21 (4) | 8.914 | 15.353 | 9.694 | 90.00 | 92.24 | 90.00 | -925.585 eV | 1.28% | 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.