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 | P21 (4) | 11.359 | 6.752 | 17.616 | 90.00 | 107.54 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 11.086 | 6.613 | 17.135 | 90.00 | 107.68 | 90.00 | -829.353 eV | 1.21% | Download CIF |
| MACE-OFF | P21 (4) | 11.189 | 6.664 | 17.313 | 90.00 | 107.61 | 90.00 | -94535.710 kJ/mol | 0.76% | Download CIF |
| UMA | P21 (4) | 11.307 | 6.709 | 17.532 | 90.00 | 107.75 | 90.00 | -825.476 eV | 0.28% | Download CIF |
| GAFF+MACE | P21 (4) | 11.101 | 6.635 | 17.113 | 90.00 | 107.87 | 90.00 | -829.297 eV | 1.17% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 11.193 | 6.671 | 17.320 | 90.00 | 107.63 | 90.00 | -94535.682 kJ/mol | 0.73% | Download CIF |
| GAFF+UMA Best | P21 (4) | 11.280 | 6.748 | 17.493 | 90.00 | 107.79 | 90.00 | -825.421 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.