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) | 5.395 | 8.263 | 13.894 | 98.79 | 98.37 | 103.30 | - | - | Download CIF |
| MACE | P-1 (2) | 5.319 | 8.186 | 14.022 | 100.41 | 99.02 | 103.86 | -419.596 eV | 0.81% | Download CIF |
| MACE-OFF | P-1 (2) | 6.342 | 7.400 | 9.416 | 91.82 | 93.86 | 114.64 | -31953.962 kJ/mol | 12.15% | Download CIF |
| UMA | P-1 (2) | 5.409 | 8.508 | 13.856 | 97.39 | 98.43 | 105.57 | -417.836 eV | 0.93% | Download CIF |
| GAFF+MACE Best | P-1 (2) | 5.415 | 8.275 | 13.831 | 98.48 | 98.77 | 103.69 | -419.126 eV | 0.27% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.301 | 8.199 | 13.531 | 98.40 | 98.43 | 104.50 | -32734.887 kJ/mol | 1.01% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.440 | 8.471 | 13.834 | 97.97 | 99.29 | 105.06 | -417.890 eV | 0.95% | 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.