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) | 9.886 | 5.789 | 21.918 | 90.00 | 110.52 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.558 | 5.673 | 21.873 | 90.00 | 111.68 | 90.00 | -725.790 eV | 1.03% | Download CIF |
| MACE-OFF | P21/c (14) | 9.478 | 5.580 | 21.473 | 90.00 | 111.55 | 90.00 | -103234.937 kJ/mol | 1.72% | Download CIF |
| UMA Best | P21/c (14) | 9.886 | 5.791 | 21.940 | 90.00 | 110.53 | 90.00 | -722.400 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.290 | 5.834 | 21.743 | 90.00 | 114.10 | 90.00 | -725.804 eV | 1.60% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.492 | 5.608 | 21.372 | 90.00 | 112.29 | 90.00 | -103234.947 kJ/mol | 1.76% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.864 | 5.806 | 21.788 | 90.00 | 113.06 | 90.00 | -722.378 eV | 0.42% | 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.