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 | C2/c (15) | 32.392 | 8.927 | 16.424 | 90.00 | 108.30 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 31.744 | 8.372 | 16.144 | 90.00 | 104.86 | 90.00 | -2916.521 eV | 1.97% | Download CIF |
| MACE-OFF | C2/c (15) | 31.292 | 8.588 | 16.247 | 90.00 | 107.37 | 90.00 | -307592.900 kJ/mol | 1.46% | Download CIF |
| UMA | C2/c (15) | 32.243 | 8.749 | 16.423 | 90.00 | 107.55 | 90.00 | -2906.507 eV | 0.48% | Download CIF |
| GAFF+MACE | C2/c (15) | 31.635 | 8.749 | 16.235 | 90.00 | 107.67 | 90.00 | -2912.243 eV | 0.97% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 31.786 | 8.651 | 16.224 | 90.00 | 107.95 | 90.00 | -307592.722 kJ/mol | 1.06% | Download CIF |
| GAFF+UMA Best | C2/c (15) | 32.356 | 8.865 | 16.349 | 90.00 | 107.67 | 90.00 | -2906.037 eV | 0.27% | 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.