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) | 4.067 | 11.198 | 6.137 | 90.00 | 97.03 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 4.460 | 10.481 | 5.781 | 90.00 | 101.11 | 90.00 | -182.208 eV | 4.02% | Download CIF |
| MACE-OFF | P21 (4) | 3.980 | 11.064 | 6.107 | 90.00 | 96.83 | 90.00 | -25598.910 kJ/mol | 0.66% | Download CIF |
| UMA Best | P21 (4) | 4.128 | 11.276 | 6.177 | 90.00 | 96.65 | 90.00 | -181.412 eV | 0.51% | Download CIF |
| GAFF+MACE | P21 (4) | 4.569 | 10.479 | 5.641 | 90.00 | 102.69 | 90.00 | -182.213 eV | 5.00% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 3.869 | 10.903 | 6.401 | 90.00 | 97.43 | 90.00 | -25598.885 kJ/mol | 2.00% | Download CIF |
| GAFF+UMA | P21 (4) | 3.921 | 10.990 | 6.424 | 90.00 | 97.69 | 90.00 | -181.365 eV | 1.75% | 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.