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) | 7.015 | 8.256 | 14.744 | 97.50 | 92.63 | 114.37 | - | - | Download CIF |
| MACE | P-1 (2) | 6.753 | 7.956 | 14.480 | 98.15 | 93.51 | 112.06 | -496.614 eV | 1.88% | Download CIF |
| MACE-OFF | P-1 (2) | 6.858 | 7.940 | 14.349 | 80.30 | 87.22 | 64.69 | -55216.443 kJ/mol | 8.15% | Download CIF |
| UMA Best | P-1 (2) | 7.018 | 8.259 | 14.754 | 97.49 | 92.60 | 114.40 | -494.311 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.800 | 7.956 | 14.059 | 97.54 | 97.56 | 107.46 | -496.689 eV | 2.99% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.873 | 7.816 | 14.304 | 81.00 | 87.93 | 64.97 | -55216.450 kJ/mol | 8.26% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.029 | 8.039 | 14.565 | 96.41 | 92.65 | 114.85 | -494.296 eV | 0.82% | 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.