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 | Pna21 (33) | 21.886 | 24.136 | 4.702 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 21.013 | 26.322 | 4.128 | 90.00 | 90.00 | 90.00 | -1682.588 eV | 4.21% | Download CIF |
| MACE-OFF | Pna21 (33) | 21.559 | 23.868 | 4.591 | 90.00 | 90.00 | 90.00 | -182721.588 kJ/mol | 0.83% | Download CIF |
| UMA Best | Pna21 (33) | 21.884 | 24.141 | 4.702 | 90.00 | 90.00 | 90.00 | -1678.060 eV | 0.00% | Download CIF |
| GAFF+MACE | Pna21 (33) | 21.751 | 25.470 | 4.138 | 90.00 | 90.00 | 90.00 | -1682.115 eV | 3.02% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 22.098 | 25.216 | 4.201 | 90.00 | 90.00 | 90.00 | -182720.975 kJ/mol | 2.68% | Download CIF |
| GAFF+UMA | Pna21 (33) | 22.338 | 24.728 | 4.438 | 90.00 | 90.00 | 90.00 | -1677.664 eV | 1.69% | 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.