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) | 11.804 | 18.745 | 31.258 | 90.00 | 100.86 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.601 | 18.331 | 30.588 | 90.00 | 100.90 | 90.00 | -4575.718 eV | 1.01% | Download CIF |
| MACE-OFF | P21/c (14) | 11.586 | 18.379 | 30.891 | 90.00 | 100.42 | 90.00 | -470410.711 kJ/mol | 0.87% | Download CIF |
| UMA Best | P21/c (14) | 11.740 | 18.630 | 31.137 | 90.00 | 100.62 | 90.00 | -4546.807 eV | 0.28% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.687 | 18.190 | 30.056 | 90.00 | 102.94 | 90.00 | -4576.637 eV | 1.49% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.548 | 18.430 | 30.700 | 90.00 | 100.61 | 90.00 | -470410.354 kJ/mol | 0.96% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.667 | 18.619 | 31.001 | 90.00 | 100.69 | 90.00 | -4546.544 eV | 0.46% | 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.