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) | 6.420 | 11.930 | 11.176 | 90.00 | 95.77 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.105 | 11.936 | 11.052 | 90.00 | 98.52 | 90.00 | -593.362 eV | 1.27% | Download CIF |
| MACE-OFF | P21 (4) | 6.319 | 11.678 | 11.004 | 90.00 | 95.98 | 90.00 | -63661.505 kJ/mol | 0.89% | Download CIF |
| UMA Best | P21 (4) | 6.421 | 11.933 | 11.181 | 90.00 | 95.77 | 90.00 | -590.226 eV | 0.01% | Download CIF |
| GAFF+MACE | P21 (4) | 6.062 | 12.013 | 11.155 | 90.00 | 99.53 | 90.00 | -593.377 eV | 1.43% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.316 | 11.701 | 11.002 | 90.00 | 95.94 | 90.00 | -63661.497 kJ/mol | 0.87% | Download CIF |
| GAFF+UMA | P21 (4) | 6.393 | 11.917 | 11.132 | 90.00 | 95.74 | 90.00 | -590.201 eV | 0.16% | 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.