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) | 7.392 | 8.984 | 12.202 | 90.00 | 106.73 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.214 | 8.674 | 11.895 | 90.00 | 106.86 | 90.00 | -488.202 eV | 1.41% | Download CIF |
| MACE-OFF | P21 (4) | 7.251 | 8.788 | 11.858 | 90.00 | 106.43 | 90.00 | -52058.553 kJ/mol | 1.18% | Download CIF |
| UMA Best | P21 (4) | 7.397 | 9.001 | 12.210 | 90.00 | 106.67 | 90.00 | -486.888 eV | 0.06% | Download CIF |
| GAFF+MACE | P21 (4) | 7.182 | 8.484 | 11.995 | 90.00 | 104.81 | 90.00 | -488.178 eV | 1.86% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.025 | 8.722 | 11.899 | 90.00 | 103.56 | 90.00 | -52058.526 kJ/mol | 2.02% | Download CIF |
| GAFF+UMA | P21 (4) | 7.172 | 8.762 | 12.280 | 90.00 | 103.81 | 90.00 | -486.825 eV | 1.28% | 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.