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) | 9.535 | 7.052 | 12.691 | 90.00 | 112.00 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.253 | 6.975 | 12.413 | 90.00 | 112.42 | 90.00 | -536.741 eV | 1.08% | Download CIF |
| MACE-OFF | P21/c (14) | 9.380 | 7.004 | 12.297 | 90.00 | 110.51 | 90.00 | -64337.861 kJ/mol | 1.04% | Download CIF |
| UMA Best | P21/c (14) | 9.540 | 7.053 | 12.694 | 90.00 | 111.98 | 90.00 | -534.709 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.934 | 7.049 | 12.324 | 90.00 | 108.36 | 90.00 | -536.476 eV | 1.88% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.269 | 6.865 | 12.411 | 90.00 | 108.17 | 90.00 | -64337.819 kJ/mol | 1.63% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.338 | 7.004 | 12.867 | 90.00 | 109.74 | 90.00 | -534.536 eV | 0.90% | 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.