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) | 6.360 | 9.638 | 6.872 | 90.00 | 101.79 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.255 | 9.526 | 6.454 | 90.00 | 102.21 | 90.00 | -301.870 eV | 1.52% | Download CIF |
| MACE-OFF Best | P21 (4) | 6.217 | 9.593 | 6.941 | 90.00 | 105.66 | 90.00 | -46501.385 kJ/mol | 0.98% | Download CIF |
| UMA | P21 (4) | 6.652 | 9.565 | 7.035 | 90.00 | 103.11 | 90.00 | -300.157 eV | 1.41% | Download CIF |
| GAFF+MACE | P21 (4) | 6.199 | 9.522 | 6.536 | 90.00 | 104.06 | 90.00 | -301.847 eV | 1.65% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.506 | 9.434 | 7.244 | 90.00 | 113.37 | 90.00 | -46501.435 kJ/mol | 2.71% | Download CIF |
| GAFF+UMA | P21 (4) | 6.660 | 9.443 | 7.298 | 90.00 | 109.47 | 90.00 | -300.012 eV | 2.87% | 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.