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) | 6.299 | 10.343 | 7.057 | 90.00 | 103.39 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.303 | 9.835 | 6.783 | 90.00 | 104.30 | 90.00 | -285.828 eV | 1.56% | Download CIF |
| MACE-OFF | P21 (4) | 6.662 | 10.065 | 6.962 | 90.00 | 102.30 | 90.00 | -52097.637 kJ/mol | 1.73% | Download CIF |
| UMA Best | P21 (4) | 6.344 | 10.342 | 7.143 | 90.00 | 103.36 | 90.00 | -283.858 eV | 0.33% | Download CIF |
| GAFF+MACE | P21 (4) | 6.250 | 9.939 | 6.805 | 90.00 | 104.82 | 90.00 | -285.777 eV | 1.51% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.373 | 10.187 | 7.246 | 90.00 | 105.54 | 90.00 | -52097.471 kJ/mol | 1.09% | Download CIF |
| GAFF+UMA | P21 (4) | 6.326 | 10.239 | 7.330 | 90.00 | 104.82 | 90.00 | -283.810 eV | 1.02% | 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.