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) | 5.285 | 18.418 | 6.699 | 90.00 | 100.11 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.320 | 17.866 | 6.450 | 90.00 | 101.10 | 90.00 | -423.568 eV | 1.32% | Download CIF |
| MACE-OFF | P21 (4) | 5.266 | 18.392 | 6.695 | 90.00 | 100.19 | 90.00 | -55826.131 kJ/mol | 0.10% | Download CIF |
| UMA Best | P21 (4) | 5.290 | 18.436 | 6.707 | 90.00 | 100.07 | 90.00 | -422.626 eV | 0.05% | Download CIF |
| GAFF+MACE | P21 (4) | 5.424 | 17.679 | 6.351 | 90.00 | 100.26 | 90.00 | -423.571 eV | 1.99% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.273 | 18.035 | 6.675 | 90.00 | 100.15 | 90.00 | -55826.136 kJ/mol | 0.45% | Download CIF |
| GAFF+UMA | P21 (4) | 5.354 | 18.119 | 6.643 | 90.00 | 99.49 | 90.00 | -422.623 eV | 0.69% | 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.