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) | 18.426 | 6.856 | 13.384 | 90.00 | 107.83 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 18.128 | 7.270 | 12.957 | 90.00 | 109.62 | 90.00 | -1076.553 eV | 1.97% | Download CIF |
| MACE-OFF | P21/c (14) | 18.327 | 6.608 | 13.226 | 90.00 | 108.63 | 90.00 | -134422.246 kJ/mol | 0.96% | Download CIF |
| UMA Best | P21/c (14) | 18.443 | 6.856 | 13.392 | 90.00 | 107.83 | 90.00 | -1073.760 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 18.118 | 7.250 | 13.038 | 90.00 | 109.84 | 90.00 | -1076.560 eV | 1.85% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 18.395 | 6.587 | 13.289 | 90.00 | 109.73 | 90.00 | -134422.227 kJ/mol | 0.98% | Download CIF |
| GAFF+UMA | P21/c (14) | 18.646 | 6.814 | 13.458 | 90.00 | 109.54 | 90.00 | -1073.724 eV | 0.55% | 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.