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) | 16.814 | 13.493 | 8.759 | 90.00 | 100.73 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.862 | 13.695 | 8.779 | 90.00 | 104.82 | 90.00 | -1372.832 eV | 0.71% | Download CIF |
| MACE-OFF | P21/c (14) | 16.687 | 13.286 | 8.643 | 90.00 | 101.05 | 90.00 | -157841.056 kJ/mol | 0.63% | Download CIF |
| UMA Best | P21/c (14) | 16.820 | 13.495 | 8.763 | 90.00 | 100.73 | 90.00 | -1366.722 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.812 | 14.748 | 8.084 | 90.00 | 101.61 | 90.00 | -1372.918 eV | 2.92% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.620 | 15.157 | 7.350 | 90.00 | 100.09 | 90.00 | -157840.961 kJ/mol | 4.99% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.822 | 15.493 | 7.472 | 90.00 | 100.16 | 90.00 | -1366.662 eV | 4.98% | 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.