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/c (14) | 5.944 | 21.255 | 9.730 | 90.00 | 99.77 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.861 | 21.384 | 9.341 | 90.00 | 98.11 | 90.00 | -831.294 eV | 1.15% | Download CIF |
| MACE-OFF | P21/c (14) | 6.394 | 21.054 | 8.223 | 90.00 | 104.18 | 90.00 | -92628.669 kJ/mol | 4.41% | Download CIF |
| UMA | P21/c (14) | 5.974 | 21.505 | 9.715 | 90.00 | 101.39 | 90.00 | -827.652 eV | 0.46% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.107 | 19.760 | 9.448 | 90.00 | 100.21 | 90.00 | -834.132 eV | 2.15% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.785 | 20.616 | 9.472 | 90.00 | 101.94 | 90.00 | -93675.591 kJ/mol | 1.59% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 5.919 | 21.210 | 9.631 | 90.00 | 100.36 | 90.00 | -829.841 eV | 0.33% | 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.