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) | 8.676 | 18.560 | 12.098 | 90.00 | 90.38 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.788 | 18.644 | 11.420 | 90.00 | 91.87 | 90.00 | -1231.235 eV | 1.36% | Download CIF |
| MACE-OFF | P21/c (14) | 8.512 | 18.276 | 11.935 | 90.00 | 92.02 | 90.00 | -154762.480 kJ/mol | 0.95% | Download CIF |
| UMA Best | P21/c (14) | 8.678 | 18.567 | 12.098 | 90.00 | 90.37 | 90.00 | -1223.217 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.833 | 18.257 | 11.529 | 90.00 | 94.14 | 90.00 | -1231.145 eV | 1.71% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.542 | 18.292 | 11.647 | 90.00 | 90.01 | 90.00 | -154762.466 kJ/mol | 1.15% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.734 | 18.367 | 11.862 | 90.00 | 91.76 | 90.00 | -1223.106 eV | 0.74% | 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.