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) | 17.348 | 11.994 | 16.582 | 90.00 | 100.14 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 17.391 | 11.829 | 16.303 | 90.00 | 100.32 | 90.00 | -2199.721 eV | 0.57% | Download CIF |
| MACE-OFF | P21/c (14) | 16.919 | 11.836 | 16.094 | 90.00 | 101.60 | 90.00 | -204571.424 kJ/mol | 1.26% | Download CIF |
| UMA Best | P21/c (14) | 17.308 | 12.009 | 16.494 | 90.00 | 100.92 | 90.00 | -2193.073 eV | 0.22% | Download CIF |
| GAFF+MACE | P21/c (14) | 17.145 | 11.958 | 16.406 | 90.00 | 98.77 | 90.00 | -2199.829 eV | 0.55% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.964 | 11.979 | 16.253 | 90.00 | 100.77 | 90.00 | -204571.363 kJ/mol | 0.78% | Download CIF |
| GAFF+UMA | P21/c (14) | 17.141 | 12.013 | 16.423 | 90.00 | 99.78 | 90.00 | -2192.935 eV | 0.42% | 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.