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) | 7.105 | 9.063 | 17.442 | 93.23 | 100.86 | 92.64 | - | - | Download CIF |
| MACE | P-1 (2) | 6.976 | 8.961 | 18.021 | 93.83 | 99.41 | 93.09 | -756.233 eV | 1.28% | Download CIF |
| MACE-OFF | P-1 (2) | 7.037 | 8.798 | 17.366 | 93.84 | 101.02 | 93.80 | -117817.256 kJ/mol | 0.90% | Download CIF |
| UMA Best | P-1 (2) | 7.153 | 9.140 | 17.660 | 93.30 | 100.64 | 92.44 | -753.231 eV | 0.51% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.009 | 8.797 | 18.606 | 95.80 | 97.44 | 97.94 | -756.284 eV | 2.87% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.094 | 8.488 | 17.946 | 95.07 | 101.03 | 97.54 | -117817.165 kJ/mol | 2.20% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.271 | 8.800 | 18.430 | 93.97 | 98.26 | 94.39 | -753.139 eV | 2.29% | 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.