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) | 4.940 | 15.552 | 8.944 | 90.00 | 92.09 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 4.997 | 15.514 | 8.791 | 90.00 | 90.21 | 90.00 | -484.230 eV | 0.69% | Download CIF |
| MACE-OFF | P21 (4) | 4.923 | 15.292 | 8.699 | 90.00 | 91.54 | 90.00 | -61848.310 kJ/mol | 0.84% | Download CIF |
| UMA Best | P21 (4) | 4.943 | 15.538 | 8.950 | 90.00 | 91.93 | 90.00 | -482.302 eV | 0.05% | Download CIF |
| GAFF+MACE | P21 (4) | 5.513 | 15.479 | 7.988 | 90.00 | 92.37 | 90.00 | -484.303 eV | 3.82% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 4.912 | 15.309 | 8.679 | 90.00 | 91.49 | 90.00 | -61848.323 kJ/mol | 0.90% | Download CIF |
| GAFF+UMA | P21 (4) | 4.972 | 15.544 | 9.088 | 90.00 | 90.75 | 90.00 | -482.305 eV | 0.51% | 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.