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) | 7.068 | 7.468 | 10.461 | 101.19 | 101.97 | 105.79 | - | - | Download CIF |
| MACE | P-1 (2) | 6.861 | 7.359 | 10.296 | 101.49 | 103.23 | 104.17 | -308.780 eV | 1.29% | Download CIF |
| MACE-OFF | P-1 (2) | 6.907 | 7.413 | 10.380 | 99.90 | 102.47 | 105.97 | -47398.153 kJ/mol | 0.81% | Download CIF |
| UMA Best | P-1 (2) | 7.070 | 7.472 | 10.466 | 101.17 | 101.92 | 105.78 | -307.627 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.709 | 7.423 | 10.305 | 99.46 | 104.70 | 102.54 | -308.792 eV | 1.91% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.876 | 7.429 | 10.417 | 97.11 | 103.77 | 106.41 | -47398.166 kJ/mol | 1.21% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.144 | 7.185 | 10.479 | 101.32 | 100.03 | 107.94 | -307.614 eV | 1.23% | 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.