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) | 15.030 | 6.468 | 13.018 | 90.00 | 110.52 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.787 | 6.408 | 12.918 | 90.00 | 110.37 | 90.00 | -812.104 eV | 0.56% | Download CIF |
| MACE-OFF | P21/c (14) | 14.636 | 6.291 | 12.906 | 90.00 | 110.30 | 90.00 | -81433.707 kJ/mol | 1.06% | Download CIF |
| UMA Best | P21/c (14) | 15.037 | 6.471 | 13.023 | 90.00 | 110.53 | 90.00 | -806.957 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.661 | 6.485 | 12.692 | 90.00 | 109.52 | 90.00 | -812.063 eV | 0.96% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.435 | 6.664 | 12.469 | 90.00 | 108.42 | 90.00 | -81433.580 kJ/mol | 2.06% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.857 | 6.702 | 12.594 | 90.00 | 108.64 | 90.00 | -806.838 eV | 1.51% | 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.