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) | 7.843 | 11.131 | 12.700 | 90.00 | 96.07 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.705 | 10.907 | 12.623 | 90.00 | 96.51 | 90.00 | -763.176 eV | 0.77% | Download CIF |
| MACE-OFF | P21/c (14) | 7.899 | 10.501 | 12.516 | 90.00 | 97.00 | 90.00 | -91118.338 kJ/mol | 1.39% | Download CIF |
| UMA Best | P21/c (14) | 7.830 | 11.126 | 12.681 | 90.00 | 96.06 | 90.00 | -760.466 eV | 0.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.591 | 10.888 | 12.715 | 90.00 | 95.85 | 90.00 | -763.179 eV | 0.94% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.899 | 10.497 | 12.519 | 90.00 | 96.98 | 90.00 | -91118.338 kJ/mol | 1.39% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.686 | 11.220 | 12.724 | 90.00 | 95.58 | 90.00 | -760.465 eV | 0.54% | 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.