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) | 9.197 | 10.635 | 18.245 | 90.00 | 99.33 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.004 | 10.246 | 17.931 | 90.00 | 98.95 | 90.00 | -1070.243 eV | 1.28% | Download CIF |
| MACE-OFF | P21/c (14) | 8.904 | 10.829 | 17.854 | 90.00 | 94.24 | 90.00 | -147272.573 kJ/mol | 1.66% | Download CIF |
| UMA Best | P21/c (14) | 9.271 | 10.693 | 18.366 | 90.00 | 99.17 | 90.00 | -1065.789 eV | 0.35% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.867 | 10.292 | 17.769 | 90.00 | 97.10 | 90.00 | -1070.238 eV | 1.78% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.767 | 10.792 | 17.453 | 90.00 | 92.04 | 90.00 | -147272.656 kJ/mol | 2.42% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.958 | 10.933 | 17.987 | 90.00 | 91.20 | 90.00 | -1065.659 eV | 1.89% | 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.