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) | 6.081 | 21.357 | 19.131 | 90.00 | 92.97 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.097 | 21.487 | 19.165 | 90.00 | 92.45 | 90.00 | -1738.661 eV | 0.22% | Download CIF |
| MACE-OFF | P21/c (14) | 5.953 | 20.992 | 18.729 | 90.00 | 92.86 | 90.00 | -169132.135 kJ/mol | 1.00% | Download CIF |
| UMA Best | P21/c (14) | 6.082 | 21.358 | 19.132 | 90.00 | 92.97 | 90.00 | -1730.857 eV | 0.00% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.196 | 21.549 | 18.162 | 90.00 | 95.04 | 90.00 | -1737.730 eV | 1.50% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.943 | 21.300 | 18.684 | 90.00 | 91.17 | 90.00 | -169131.442 kJ/mol | 0.98% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.084 | 21.354 | 18.882 | 90.00 | 93.32 | 90.00 | -1730.150 eV | 0.26% | 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.