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) | 11.375 | 18.882 | 8.472 | 90.00 | 104.61 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.334 | 18.729 | 8.448 | 90.00 | 105.08 | 90.00 | -1199.781 eV | 0.29% | Download CIF |
| MACE-OFF | P21/c (14) | 11.213 | 18.573 | 8.351 | 90.00 | 105.46 | 90.00 | -133042.715 kJ/mol | 0.83% | Download CIF |
| UMA Best | P21/c (14) | 11.381 | 18.887 | 8.476 | 90.00 | 104.62 | 90.00 | -1194.328 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.468 | 18.634 | 8.345 | 90.00 | 106.11 | 90.00 | -1199.761 eV | 0.74% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.434 | 18.135 | 8.306 | 90.00 | 104.83 | 90.00 | -133042.643 kJ/mol | 1.09% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.550 | 18.767 | 8.332 | 90.00 | 104.17 | 90.00 | -1194.274 eV | 0.67% | 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.