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 | Pbca (61) | 14.868 | 14.938 | 17.740 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 14.439 | 17.561 | 14.845 | 90.00 | 90.00 | 90.00 | -2676.282 eV | 6.13% | Download CIF |
| MACE-OFF | Pbca (61) | 14.548 | 17.499 | 14.799 | 90.00 | 90.00 | 90.00 | -267088.479 kJ/mol | 5.98% | Download CIF |
| UMA Best | Pbca (61) | 14.814 | 14.819 | 17.621 | 90.00 | 90.00 | 90.00 | -2664.861 eV | 0.31% | Download CIF |
| GAFF+MACE | Pbca (61) | 14.396 | 17.371 | 14.940 | 90.00 | 90.00 | 90.00 | -2676.642 eV | 5.87% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 14.481 | 17.457 | 14.484 | 90.00 | 90.00 | 90.00 | -267088.865 kJ/mol | 6.30% | Download CIF |
| GAFF+UMA | Pbca (61) | 14.549 | 14.760 | 17.775 | 90.00 | 90.00 | 90.00 | -2664.750 eV | 0.59% | 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.