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 | P31 (144) | 8.886 | 8.886 | 17.203 | 90.00 | 90.00 | 120.00 | - | - | Download CIF |
| MACE | P31 (144) | 8.727 | 8.727 | 16.577 | 90.00 | 90.00 | 120.00 | -783.888 eV | 1.20% | Download CIF |
| MACE-OFF | P31 (144) | 8.411 | 8.411 | 15.493 | 90.00 | 90.00 | 120.00 | -77093.873 kJ/mol | 3.44% | Download CIF |
| UMA Best | P31 (144) | 8.885 | 8.885 | 17.202 | 90.00 | 90.00 | 120.00 | -780.956 eV | 0.00% | Download CIF |
| GAFF+MACE | P31 (144) | 8.770 | 8.770 | 16.432 | 90.00 | 90.00 | 120.00 | -783.862 eV | 1.18% | Download CIF |
| GAFF+MACE-OFF | P31 (144) | 8.735 | 8.735 | 16.636 | 90.00 | 90.00 | 120.00 | -78260.474 kJ/mol | 1.12% | Download CIF |
| GAFF+UMA | P31 (144) | 8.876 | 8.876 | 17.177 | 90.00 | 90.00 | 120.00 | -780.950 eV | 0.06% | 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.