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) | 7.335 | 10.392 | 14.289 | 82.62 | 86.18 | 84.05 | - | - | Download CIF |
| MACE | P-1 (2) | 7.678 | 10.116 | 14.065 | 82.41 | 87.23 | 85.27 | -735.947 eV | 1.71% | Download CIF |
| MACE-OFF | P-1 (2) | 7.271 | 10.229 | 13.855 | 82.58 | 89.05 | 84.35 | -93278.221 kJ/mol | 1.21% | Download CIF |
| UMA Best | P-1 (2) | 7.336 | 10.399 | 14.297 | 82.60 | 86.20 | 84.05 | -735.210 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.188 | 10.120 | 12.084 | 104.21 | 94.76 | 101.39 | -736.348 eV | 11.62% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.304 | 10.242 | 13.807 | 82.32 | 89.47 | 84.76 | -93278.206 kJ/mol | 1.27% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.318 | 10.368 | 14.139 | 82.29 | 87.21 | 83.80 | -735.197 eV | 0.40% | 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.