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) | 6.268 | 16.508 | 9.862 | 90.00 | 104.02 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.348 | 14.939 | 10.354 | 90.00 | 99.05 | 90.00 | -627.185 eV | 3.09% | Download CIF |
| MACE-OFF Best | P21/c (14) | 6.272 | 16.387 | 9.641 | 90.00 | 106.17 | 90.00 | -107491.502 kJ/mol | 0.71% | Download CIF |
| UMA | P21/c (14) | 6.328 | 16.871 | 10.013 | 90.00 | 103.75 | 90.00 | -626.265 eV | 0.81% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.305 | 17.557 | 8.924 | 90.00 | 92.69 | 90.00 | -627.719 eV | 3.79% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.839 | 15.638 | 9.582 | 90.00 | 95.39 | 90.00 | -107490.831 kJ/mol | 3.67% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.310 | 16.797 | 10.078 | 90.00 | 104.10 | 90.00 | -626.202 eV | 0.78% | 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.