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) | 6.548 | 7.898 | 27.244 | 90.00 | 99.52 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.477 | 8.369 | 24.586 | 90.00 | 95.37 | 90.00 | -900.318 eV | 3.18% | Download CIF |
| MACE-OFF | P21/c (14) | 6.361 | 7.822 | 25.241 | 90.00 | 96.99 | 90.00 | -101973.077 kJ/mol | 2.10% | Download CIF |
| UMA Best | P21/c (14) | 6.550 | 7.901 | 27.250 | 90.00 | 99.51 | 90.00 | -897.657 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.441 | 8.404 | 24.585 | 90.00 | 95.31 | 90.00 | -900.313 eV | 3.36% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.379 | 7.907 | 24.982 | 90.00 | 96.80 | 90.00 | -101973.041 kJ/mol | 2.08% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.490 | 8.067 | 25.869 | 90.00 | 97.78 | 90.00 | -897.687 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.