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) | 11.695 | 6.429 | 12.154 | 90.00 | 112.44 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.638 | 7.452 | 12.169 | 90.00 | 113.74 | 90.00 | -523.850 eV | 4.30% | Download CIF |
| MACE-OFF | P21 (4) | 11.692 | 6.237 | 12.263 | 90.00 | 113.77 | 90.00 | -97196.154 kJ/mol | 0.78% | Download CIF |
| UMA Best | P21 (4) | 11.766 | 6.479 | 12.185 | 90.00 | 112.37 | 90.00 | -524.497 eV | 0.28% | Download CIF |
| GAFF+MACE | P21 (4) | 10.670 | 7.448 | 12.138 | 90.00 | 113.73 | 90.00 | -523.847 eV | 4.24% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 11.870 | 6.071 | 12.244 | 90.00 | 112.34 | 90.00 | -97196.132 kJ/mol | 1.31% | Download CIF |
| GAFF+UMA | P21 (4) | 12.074 | 6.223 | 12.142 | 90.00 | 109.99 | 90.00 | -524.441 eV | 1.32% | 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.