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) | 12.277 | 7.663 | 13.446 | 90.00 | 98.69 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 11.875 | 7.474 | 13.365 | 90.00 | 101.33 | 90.00 | -805.827 eV | 1.30% | Download CIF |
| MACE-OFF | P21 (4) | 12.124 | 7.338 | 12.995 | 90.00 | 98.12 | 90.00 | -97647.687 kJ/mol | 1.53% | Download CIF |
| UMA | P21 (4) | 12.219 | 7.530 | 13.346 | 90.00 | 98.75 | 90.00 | -800.115 eV | 0.50% | Download CIF |
| GAFF+MACE | P21 (4) | 12.067 | 7.434 | 13.049 | 90.00 | 99.59 | 90.00 | -805.780 eV | 1.36% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 12.348 | 7.291 | 12.962 | 90.00 | 98.57 | 90.00 | -97647.721 kJ/mol | 1.52% | Download CIF |
| GAFF+UMA Best | P21 (4) | 12.257 | 7.627 | 13.319 | 90.00 | 99.24 | 90.00 | -800.064 eV | 0.31% | 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.