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) | 12.653 | 15.842 | 8.859 | 90.00 | 105.97 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.480 | 15.212 | 8.979 | 90.00 | 107.51 | 90.00 | -1137.721 eV | 1.26% | Download CIF |
| MACE-OFF | P21/c (14) | 12.630 | 15.587 | 8.819 | 90.00 | 106.39 | 90.00 | -126618.468 kJ/mol | 0.41% | Download CIF |
| UMA Best | P21/c (14) | 12.658 | 15.845 | 8.862 | 90.00 | 105.98 | 90.00 | -1134.673 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.427 | 14.788 | 8.908 | 90.00 | 105.64 | 90.00 | -1137.871 eV | 1.53% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.771 | 15.214 | 8.788 | 90.00 | 105.46 | 90.00 | -126618.461 kJ/mol | 1.00% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.824 | 15.335 | 8.860 | 90.00 | 105.12 | 90.00 | -1134.526 eV | 0.84% | 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.