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) | 16.102 | 7.603 | 12.362 | 90.00 | 91.61 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.835 | 7.579 | 12.171 | 90.00 | 91.98 | 90.00 | -1048.122 eV | 0.62% | Download CIF |
| MACE-OFF | P21/c (14) | 15.780 | 7.439 | 12.111 | 90.00 | 90.29 | 90.00 | -106078.098 kJ/mol | 1.15% | Download CIF |
| UMA Best | P21/c (14) | 16.094 | 7.625 | 12.303 | 90.00 | 91.30 | 90.00 | -1043.303 eV | 0.16% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.872 | 7.524 | 12.261 | 90.00 | 92.68 | 90.00 | -1048.133 eV | 0.64% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.632 | 7.403 | 12.214 | 90.00 | 90.86 | 90.00 | -106078.131 kJ/mol | 1.19% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.181 | 7.549 | 12.332 | 90.00 | 92.26 | 90.00 | -1043.318 eV | 0.30% | 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.