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) | 4.824 | 7.303 | 11.053 | 76.64 | 78.99 | 87.45 | - | - | Download CIF |
| MACE | P-1 (2) | 4.711 | 7.157 | 11.006 | 75.26 | 78.61 | 87.55 | -241.439 eV | 0.97% | Download CIF |
| MACE-OFF Best | P-1 (2) | 4.826 | 7.359 | 10.856 | 75.82 | 80.60 | 87.02 | -35933.008 kJ/mol | 0.70% | Download CIF |
| UMA | P-1 (2) | 4.903 | 7.381 | 11.209 | 76.74 | 79.37 | 87.86 | -241.049 eV | 0.77% | Download CIF |
| GAFF+MACE | P-1 (2) | 4.831 | 7.253 | 10.508 | 75.03 | 78.82 | 89.33 | -241.382 eV | 1.30% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 4.892 | 7.483 | 10.259 | 75.56 | 80.50 | 89.05 | -35933.004 kJ/mol | 2.23% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.054 | 7.555 | 10.663 | 103.02 | 99.87 | 91.08 | -241.033 eV | 6.67% | 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.