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) | 6.826 | 7.474 | 7.913 | 116.58 | 92.75 | 91.56 | - | - | Download CIF |
| MACE | P-1 (2) | 6.551 | 7.673 | 7.710 | 62.31 | 82.53 | 85.97 | -217.901 eV | 8.03% | Download CIF |
| MACE-OFF | P-1 (2) | 6.817 | 7.386 | 7.835 | 116.43 | 92.84 | 91.65 | -27934.262 kJ/mol | 0.41% | Download CIF |
| UMA Best | P-1 (2) | 6.844 | 7.486 | 7.913 | 116.63 | 92.74 | 91.65 | -217.166 eV | 0.08% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.529 | 7.569 | 7.809 | 62.61 | 85.64 | 82.28 | -217.898 eV | 7.67% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.327 | 7.600 | 8.059 | 61.88 | 85.69 | 88.75 | -27934.228 kJ/mol | 7.79% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.366 | 7.463 | 8.036 | 63.32 | 85.24 | 89.26 | -217.150 eV | 7.25% | 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.