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 | P-1 (2) | 8.409 | 8.725 | 10.999 | 88.66 | 73.27 | 74.81 | - | - | Download CIF |
| MACE | P-1 (2) | 8.494 | 8.505 | 10.314 | 74.37 | 88.05 | 75.73 | -490.507 eV | 4.40% | Download CIF |
| MACE-OFF | P-1 (2) | 8.387 | 8.730 | 10.721 | 88.56 | 71.93 | 75.46 | -65937.319 kJ/mol | 0.67% | Download CIF |
| UMA Best | P-1 (2) | 8.412 | 8.735 | 11.005 | 88.63 | 73.22 | 74.84 | -488.828 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.400 | 8.697 | 10.189 | 75.77 | 86.41 | 74.78 | -490.520 eV | 3.71% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.542 | 8.774 | 10.436 | 88.56 | 71.60 | 74.40 | -65937.330 kJ/mol | 1.41% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.626 | 8.983 | 10.727 | 71.49 | 84.57 | 71.72 | -488.652 eV | 4.26% | 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.