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 | C2 (5) | 26.181 | 4.787 | 12.917 | 90.00 | 106.25 | 90.00 | - | - | Download CIF |
| MACE | C2 (5) | 25.507 | 4.639 | 12.778 | 90.00 | 104.11 | 90.00 | -1040.637 eV | 1.32% | Download CIF |
| MACE-OFF | C2 (5) | 25.560 | 4.542 | 12.674 | 90.00 | 105.91 | 90.00 | -126814.789 kJ/mol | 1.59% | Download CIF |
| UMA Best | C2 (5) | 26.162 | 4.723 | 12.879 | 90.00 | 105.92 | 90.00 | -1036.950 eV | 0.31% | Download CIF |
| GAFF+MACE | C2 (5) | 25.349 | 4.870 | 12.329 | 90.00 | 98.73 | 90.00 | -1039.863 eV | 2.27% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 25.590 | 4.631 | 12.397 | 90.00 | 100.59 | 90.00 | -126814.657 kJ/mol | 2.12% | Download CIF |
| GAFF+UMA | C2 (5) | 25.893 | 4.892 | 12.423 | 90.00 | 99.20 | 90.00 | -1036.005 eV | 1.84% | 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.