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) | 17.956 | 9.789 | 18.290 | 90.00 | 108.51 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 17.192 | 9.511 | 17.678 | 90.00 | 107.72 | 90.00 | -2074.997 eV | 1.81% | Download CIF |
| MACE-OFF | P21/c (14) | 17.450 | 9.516 | 18.254 | 90.00 | 108.71 | 90.00 | -280747.480 kJ/mol | 0.99% | Download CIF |
| UMA Best | P21/c (14) | 17.915 | 9.762 | 18.272 | 90.00 | 108.51 | 90.00 | -2065.762 eV | 0.10% | Download CIF |
| GAFF+MACE | P21/c (14) | 17.177 | 9.535 | 17.613 | 90.00 | 107.75 | 90.00 | -2075.006 eV | 1.84% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 17.445 | 9.529 | 18.233 | 90.00 | 108.58 | 90.00 | -280747.469 kJ/mol | 0.97% | Download CIF |
| GAFF+UMA | P21/c (14) | 17.902 | 9.698 | 18.207 | 90.00 | 108.03 | 90.00 | -2065.470 eV | 0.32% | 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.