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) | 8.341 | 9.879 | 11.002 | 75.81 | 68.23 | 78.93 | - | - | Download CIF |
| MACE | P-1 (2) | 8.547 | 9.689 | 10.315 | 111.43 | 96.33 | 107.16 | -517.882 eV | 10.29% | Download CIF |
| MACE-OFF | P-1 (2) | 8.304 | 9.842 | 10.543 | 99.56 | 109.91 | 98.98 | -80047.955 kJ/mol | 8.75% | Download CIF |
| UMA Best | P-1 (2) | 8.317 | 9.842 | 10.959 | 75.84 | 68.26 | 79.28 | -515.253 eV | 0.21% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.547 | 9.946 | 10.254 | 112.55 | 96.52 | 107.83 | -517.882 eV | 10.35% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.450 | 9.644 | 10.826 | 99.82 | 112.57 | 100.46 | -80047.876 kJ/mol | 9.20% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.389 | 9.720 | 11.025 | 73.89 | 68.42 | 78.62 | -515.184 eV | 0.62% | 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.