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) | 8.422 | 19.706 | 12.786 | 90.00 | 128.07 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.621 | 19.759 | 13.052 | 90.00 | 124.68 | 90.00 | -1113.945 eV | 2.29% | Download CIF |
| MACE-OFF | P21/c (14) | 8.271 | 19.607 | 12.681 | 90.00 | 127.47 | 90.00 | -134940.240 kJ/mol | 0.57% | Download CIF |
| UMA Best | P21/c (14) | 8.424 | 19.715 | 12.790 | 90.00 | 128.07 | 90.00 | -1108.500 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.607 | 19.768 | 13.068 | 90.00 | 124.64 | 90.00 | -1113.934 eV | 2.35% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.218 | 19.572 | 12.665 | 90.00 | 127.17 | 90.00 | -134940.205 kJ/mol | 0.76% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.406 | 19.834 | 12.853 | 90.00 | 128.25 | 90.00 | -1108.369 eV | 0.24% | 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.