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) | 11.634 | 9.738 | 9.749 | 90.00 | 99.11 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.380 | 9.822 | 9.694 | 90.00 | 96.00 | 90.00 | -716.593 eV | 0.89% | Download CIF |
| MACE-OFF | P21/c (14) | 11.581 | 9.049 | 9.739 | 90.00 | 101.64 | 90.00 | -90170.253 kJ/mol | 1.51% | Download CIF |
| UMA Best | P21/c (14) | 11.636 | 9.746 | 9.746 | 90.00 | 99.12 | 90.00 | -714.737 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.194 | 10.168 | 9.622 | 90.00 | 94.79 | 90.00 | -716.643 eV | 1.98% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.569 | 9.082 | 9.725 | 90.00 | 100.94 | 90.00 | -90170.184 kJ/mol | 1.43% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.707 | 9.574 | 9.724 | 90.00 | 99.43 | 90.00 | -714.722 eV | 0.46% | 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.