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) | 7.111 | 9.305 | 10.137 | 110.82 | 108.30 | 100.34 | - | - | Download CIF |
| MACE | P-1 (2) | 6.795 | 9.512 | 9.692 | 109.32 | 107.85 | 101.48 | -367.819 eV | 2.13% | Download CIF |
| MACE-OFF | P-1 (2) | 7.017 | 9.101 | 9.653 | 114.83 | 104.00 | 100.66 | -43348.483 kJ/mol | 2.18% | Download CIF |
| UMA Best | P-1 (2) | 7.113 | 9.327 | 10.147 | 110.84 | 108.27 | 100.31 | -367.592 eV | 0.07% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.795 | 9.635 | 9.667 | 110.44 | 100.82 | 108.30 | -367.788 eV | 3.57% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.017 | 9.112 | 9.651 | 114.35 | 104.27 | 100.95 | -43348.484 kJ/mol | 2.12% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.997 | 9.413 | 10.061 | 112.12 | 107.90 | 99.16 | -367.573 eV | 0.85% | 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.