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) | 14.264 | 5.212 | 21.520 | 90.00 | 130.15 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.222 | 5.125 | 21.735 | 90.00 | 130.65 | 90.00 | -806.282 eV | 0.54% | Download CIF |
| MACE-OFF | P21/c (14) | 13.814 | 5.201 | 21.013 | 90.00 | 130.54 | 90.00 | -93511.858 kJ/mol | 0.99% | Download CIF |
| UMA Best | P21/c (14) | 14.154 | 5.285 | 21.411 | 90.00 | 130.31 | 90.00 | -804.848 eV | 0.46% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.335 | 5.071 | 21.738 | 90.00 | 130.51 | 90.00 | -806.286 eV | 0.73% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.595 | 5.304 | 20.080 | 90.00 | 127.89 | 90.00 | -93511.839 kJ/mol | 2.40% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.098 | 5.748 | 19.646 | 90.00 | 123.51 | 90.00 | -804.586 eV | 5.15% | 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.