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) | 6.931 | 7.657 | 33.874 | 90.00 | 92.56 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.709 | 7.495 | 32.899 | 90.00 | 92.92 | 90.00 | -1254.782 eV | 1.40% | Download CIF |
| MACE-OFF | P21/c (14) | 6.797 | 7.445 | 33.227 | 90.00 | 91.75 | 90.00 | -135622.565 kJ/mol | 1.18% | Download CIF |
| UMA Best | P21/c (14) | 6.933 | 7.660 | 33.888 | 90.00 | 92.56 | 90.00 | -1249.229 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.691 | 7.511 | 32.850 | 90.00 | 92.95 | 90.00 | -1254.780 eV | 1.44% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.726 | 7.470 | 33.405 | 90.00 | 91.20 | 90.00 | -135622.507 kJ/mol | 1.26% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.824 | 7.717 | 34.186 | 90.00 | 92.49 | 90.00 | -1249.158 eV | 0.55% | 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.