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) | 51.292 | 13.224 | 29.024 | 90.00 | 118.50 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 50.264 | 12.980 | 28.757 | 90.00 | 117.89 | 90.00 | -11147.507 eV | 0.85% | Download CIF |
| MACE-OFF | C2/c (15) | 50.798 | 13.131 | 28.648 | 90.00 | 118.16 | 90.00 | -968950.375 kJ/mol | 0.52% | Download CIF |
| UMA Best | C2/c (15) | 51.294 | 13.224 | 29.025 | 90.00 | 118.50 | 90.00 | -11119.224 eV | 0.00% | Download CIF |
| GAFF+MACE | C2/c (15) | 50.371 | 13.061 | 28.967 | 90.00 | 117.94 | 90.00 | -11147.629 eV | 0.59% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 50.280 | 13.112 | 28.450 | 90.00 | 117.78 | 90.00 | -968949.820 kJ/mol | 0.87% | Download CIF |
| GAFF+UMA | C2/c (15) | 51.334 | 13.291 | 28.744 | 90.00 | 118.68 | 90.00 | -11117.391 eV | 0.28% | 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.