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) | 23.503 | 7.007 | 13.682 | 90.00 | 105.95 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 23.482 | 7.009 | 13.672 | 90.00 | 105.98 | 90.00 | -1512.862 eV | 0.04% | Download CIF |
| MACE-OFF | P21/c (14) | 22.936 | 6.882 | 13.651 | 90.00 | 106.23 | 90.00 | -178209.954 kJ/mol | 0.76% | Download CIF |
| UMA Best | P21/c (14) | 23.508 | 7.008 | 13.685 | 90.00 | 105.96 | 90.00 | -1507.940 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 23.607 | 7.023 | 13.605 | 90.00 | 106.07 | 90.00 | -1512.898 eV | 0.22% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 23.560 | 6.805 | 13.629 | 90.00 | 106.18 | 90.00 | -178209.771 kJ/mol | 0.61% | Download CIF |
| GAFF+UMA | P21/c (14) | 23.836 | 6.934 | 13.671 | 90.00 | 105.87 | 90.00 | -1507.793 eV | 0.43% | 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.