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) | 11.928 | 13.841 | 8.460 | 90.00 | 99.19 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.130 | 13.925 | 7.988 | 90.00 | 100.71 | 90.00 | -886.222 eV | 1.45% | Download CIF |
| MACE-OFF | P21/c (14) | 11.716 | 13.535 | 8.343 | 90.00 | 98.39 | 90.00 | -110062.772 kJ/mol | 0.97% | Download CIF |
| UMA Best | P21/c (14) | 11.933 | 13.848 | 8.462 | 90.00 | 99.18 | 90.00 | -883.647 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.124 | 13.924 | 7.987 | 90.00 | 100.65 | 90.00 | -886.224 eV | 1.44% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.713 | 13.550 | 8.348 | 90.00 | 97.03 | 90.00 | -110062.746 kJ/mol | 1.07% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.837 | 13.875 | 8.495 | 90.00 | 97.78 | 90.00 | -883.585 eV | 0.37% | 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.