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 (4) | 9.851 | 4.931 | 15.854 | 90.00 | 92.83 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.987 | 4.963 | 15.028 | 90.00 | 93.68 | 90.00 | -496.255 eV | 1.29% | Download CIF |
| MACE-OFF | P21 (4) | 9.646 | 4.762 | 15.418 | 90.00 | 91.59 | 90.00 | -57014.202 kJ/mol | 1.49% | Download CIF |
| UMA Best | P21 (4) | 9.848 | 4.919 | 15.808 | 90.00 | 92.83 | 90.00 | -494.182 eV | 0.10% | Download CIF |
| GAFF+MACE | P21 (4) | 9.879 | 4.705 | 15.475 | 90.00 | 93.35 | 90.00 | -495.970 eV | 1.26% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.755 | 4.635 | 15.512 | 90.00 | 92.07 | 90.00 | -57014.170 kJ/mol | 1.59% | Download CIF |
| GAFF+UMA | P21 (4) | 9.929 | 4.786 | 15.636 | 90.00 | 91.85 | 90.00 | -494.006 eV | 0.94% | 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.