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) | 5.737 | 12.195 | 20.078 | 90.00 | 100.57 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.963 | 12.712 | 17.304 | 90.00 | 104.05 | 90.00 | -885.475 eV | 3.99% | Download CIF |
| MACE-OFF | P21/c (14) | 5.408 | 12.061 | 20.199 | 90.00 | 99.75 | 90.00 | -111754.664 kJ/mol | 1.31% | Download CIF |
| UMA Best | P21/c (14) | 5.721 | 12.176 | 20.003 | 90.00 | 100.63 | 90.00 | -885.227 eV | 0.14% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.986 | 12.627 | 17.327 | 90.00 | 103.68 | 90.00 | -885.464 eV | 3.89% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.404 | 12.067 | 20.186 | 90.00 | 99.87 | 90.00 | -111754.664 kJ/mol | 1.29% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.019 | 12.216 | 18.966 | 90.00 | 103.25 | 90.00 | -885.056 eV | 2.02% | 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.