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 | Pnma (62) | 10.955 | 6.585 | 9.151 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pnma (62) | 10.820 | 6.906 | 8.576 | 90.00 | 90.00 | 90.00 | -432.098 eV | 2.07% | Download CIF |
| MACE-OFF | Pnma (62) | 10.457 | 6.158 | 9.333 | 90.00 | 90.00 | 90.00 | -55481.874 kJ/mol | 2.17% | Download CIF |
| UMA Best | Pnma (62) | 10.961 | 6.589 | 9.159 | 90.00 | 90.00 | 90.00 | -430.392 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.878 | 11.339 | 7.751 | 90.00 | 115.91 | 90.00 | -432.673 eV | 21.67% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.605 | 10.818 | 10.173 | 90.00 | 124.54 | 90.00 | -55481.965 kJ/mol | 22.39% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.952 | 10.843 | 10.951 | 90.00 | 127.87 | 90.00 | -430.108 eV | 23.65% | 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.