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) | 9.664 | 18.573 | 13.563 | 90.00 | 111.60 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 9.659 | 18.518 | 13.530 | 90.00 | 111.67 | 90.00 | -1513.673 eV | 0.11% | Download CIF |
| MACE-OFF | P21/c (14) | 9.645 | 18.394 | 13.280 | 90.00 | 111.06 | 90.00 | -168278.148 kJ/mol | 0.59% | Download CIF |
| UMA | P21/c (14) | 9.835 | 18.391 | 13.460 | 90.00 | 112.17 | 90.00 | -1507.514 eV | 0.64% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.544 | 19.091 | 13.411 | 90.00 | 118.48 | 90.00 | -1514.900 eV | 1.50% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.356 | 17.544 | 12.781 | 90.00 | 112.48 | 90.00 | -168278.962 kJ/mol | 3.16% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.767 | 18.592 | 13.446 | 90.00 | 112.41 | 90.00 | -1507.388 eV | 0.41% | 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.