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) | 15.008 | 8.173 | 17.116 | 90.00 | 92.25 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.052 | 8.013 | 17.898 | 90.00 | 93.60 | 90.00 | -1244.881 eV | 1.26% | Download CIF |
| MACE-OFF Best | P21/c (14) | 14.974 | 8.152 | 17.090 | 90.00 | 92.43 | 90.00 | -274377.679 kJ/mol | 0.12% | Download CIF |
| UMA | P21/c (14) | 15.341 | 8.332 | 17.434 | 90.00 | 92.15 | 90.00 | -1246.567 eV | 1.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.059 | 8.008 | 17.744 | 90.00 | 92.71 | 90.00 | -1244.934 eV | 1.05% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.946 | 7.909 | 17.463 | 90.00 | 91.84 | 90.00 | -274377.734 kJ/mol | 0.99% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.359 | 8.215 | 17.663 | 90.00 | 92.14 | 90.00 | -1246.343 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.