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) | 10.819 | 10.913 | 21.799 | 90.00 | 97.43 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.067 | 11.457 | 22.594 | 90.00 | 97.74 | 90.00 | -1751.823 eV | 2.63% | Download CIF |
| MACE-OFF | P21 (4) | 10.713 | 12.056 | 21.240 | 90.00 | 98.25 | 90.00 | -325831.852 kJ/mol | 2.41% | Download CIF |
| UMA | P21 (4) | 11.369 | 12.585 | 22.982 | 90.00 | 102.46 | 90.00 | -1740.823 eV | 4.77% | Download CIF |
| GAFF+MACE | P21 (4) | 10.741 | 9.333 | 24.726 | 90.00 | 97.03 | 90.00 | -1762.688 eV | 4.81% | Download CIF |
| GAFF+MACE-OFF Best | P21 (4) | 10.799 | 11.109 | 21.853 | 90.00 | 98.66 | 90.00 | -325834.302 kJ/mol | 0.49% | Download CIF |
| GAFF+UMA | P21 (4) | 11.174 | 11.159 | 22.802 | 90.00 | 100.63 | 90.00 | -1742.567 eV | 1.99% | 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.