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) | 3.585 | 16.394 | 9.428 | 90.00 | 98.45 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 3.539 | 16.172 | 9.465 | 90.00 | 93.77 | 90.00 | -374.904 eV | 0.94% | Download CIF |
| MACE-OFF | P21 (4) | 3.267 | 16.172 | 9.379 | 90.00 | 98.46 | 90.00 | -60719.596 kJ/mol | 1.79% | Download CIF |
| UMA Best | P21 (4) | 3.661 | 16.118 | 9.379 | 90.00 | 97.56 | 90.00 | -372.067 eV | 0.80% | Download CIF |
| GAFF+MACE | P212121 (19) | 3.391 | 9.835 | 15.825 | 90.00 | 90.00 | 90.00 | -374.214 eV | 19.66% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 3.201 | 9.272 | 16.487 | 90.00 | 90.00 | 90.00 | -60719.367 kJ/mol | 22.29% | Download CIF |
| GAFF+UMA | P212121 (19) | 3.483 | 9.941 | 15.806 | 90.00 | 90.00 | 90.00 | -371.333 eV | 19.09% | 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.