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) | 9.582 | 11.191 | 9.718 | 90.00 | 98.65 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.280 | 11.404 | 9.466 | 90.00 | 95.28 | 90.00 | -691.816 eV | 1.58% | Download CIF |
| MACE-OFF | P21/c (14) | 8.961 | 11.528 | 8.890 | 90.00 | 93.44 | 90.00 | -90600.276 kJ/mol | 3.49% | Download CIF |
| UMA Best | P21/c (14) | 9.605 | 11.206 | 9.751 | 90.00 | 98.68 | 90.00 | -690.667 eV | 0.12% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.194 | 11.549 | 9.380 | 90.00 | 93.97 | 90.00 | -691.820 eV | 2.22% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.712 | 8.686 | 9.554 | 90.00 | 100.13 | 90.00 | -90596.277 kJ/mol | 7.85% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.087 | 8.854 | 9.766 | 90.00 | 95.75 | 90.00 | -686.947 eV | 8.19% | 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.