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) | 19.866 | 6.106 | 12.932 | 90.00 | 98.03 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 19.681 | 6.119 | 12.309 | 90.00 | 96.97 | 90.00 | -1022.134 eV | 1.09% | Download CIF |
| MACE-OFF | P21/c (14) | 18.796 | 6.008 | 12.547 | 90.00 | 96.14 | 90.00 | -109967.082 kJ/mol | 1.84% | Download CIF |
| UMA Best | P21/c (14) | 19.657 | 6.049 | 12.809 | 90.00 | 97.35 | 90.00 | -1018.091 eV | 0.55% | Download CIF |
| GAFF+MACE | P21/c (14) | 19.620 | 6.198 | 12.158 | 90.00 | 96.56 | 90.00 | -1022.150 eV | 1.59% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 18.633 | 6.125 | 12.480 | 90.00 | 94.84 | 90.00 | -109967.021 kJ/mol | 1.96% | Download CIF |
| GAFF+UMA | P21/c (14) | 19.254 | 6.222 | 12.724 | 90.00 | 96.09 | 90.00 | -1018.050 eV | 1.28% | 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.