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) | 15.951 | 5.643 | 10.683 | 90.00 | 97.58 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 15.918 | 5.666 | 10.704 | 90.00 | 97.51 | 90.00 | -651.318 eV | 0.14% | Download CIF |
| MACE-OFF | P21/c (14) | 15.573 | 5.590 | 10.605 | 90.00 | 97.71 | 90.00 | -112085.166 kJ/mol | 0.68% | Download CIF |
| UMA | P21/c (14) | 16.050 | 5.698 | 10.788 | 90.00 | 97.48 | 90.00 | -647.690 eV | 0.44% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.834 | 5.694 | 10.713 | 90.00 | 96.42 | 90.00 | -651.309 eV | 0.43% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.366 | 5.656 | 10.587 | 90.00 | 97.83 | 90.00 | -112085.143 kJ/mol | 0.83% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.851 | 5.611 | 11.228 | 90.00 | 92.60 | 90.00 | -647.352 eV | 1.51% | 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.