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) | 7.518 | 10.579 | 11.854 | 115.15 | 102.95 | 96.90 | - | - | Download CIF |
| MACE | P-1 (2) | 7.293 | 10.324 | 11.592 | 111.89 | 106.65 | 97.56 | -509.789 eV | 1.97% | Download CIF |
| MACE-OFF | P-1 (2) | 7.310 | 10.162 | 11.529 | 114.61 | 102.67 | 96.74 | -61321.096 kJ/mol | 1.67% | Download CIF |
| UMA Best | P-1 (2) | 7.477 | 10.460 | 11.724 | 115.17 | 103.05 | 97.05 | -508.488 eV | 0.48% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.819 | 10.662 | 11.587 | 114.71 | 103.07 | 97.11 | -509.703 eV | 2.12% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.971 | 10.595 | 11.433 | 112.03 | 103.42 | 100.55 | -61321.043 kJ/mol | 2.50% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.054 | 10.745 | 11.724 | 111.03 | 103.67 | 101.69 | -508.369 eV | 2.36% | 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.