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) | 6.923 | 17.640 | 18.321 | 90.00 | 110.97 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.764 | 16.807 | 17.105 | 90.00 | 106.72 | 90.00 | -1371.356 eV | 2.67% | Download CIF |
| MACE-OFF | P21/c (14) | 6.792 | 17.009 | 17.607 | 90.00 | 110.32 | 90.00 | -141460.229 kJ/mol | 1.62% | Download CIF |
| UMA Best | P21/c (14) | 6.908 | 17.649 | 18.341 | 90.00 | 111.00 | 90.00 | -1364.993 eV | 0.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.752 | 17.140 | 16.754 | 90.00 | 107.21 | 90.00 | -1371.235 eV | 2.66% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.709 | 17.368 | 17.002 | 90.00 | 108.26 | 90.00 | -141460.252 kJ/mol | 2.22% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.849 | 17.632 | 17.475 | 90.00 | 109.12 | 90.00 | -1365.100 eV | 1.13% | 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.