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 (4) | 8.623 | 10.463 | 9.523 | 90.00 | 105.84 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.431 | 10.047 | 9.378 | 90.00 | 99.94 | 90.00 | -553.711 eV | 1.83% | Download CIF |
| MACE-OFF | P21 (4) | 8.533 | 10.380 | 9.260 | 90.00 | 104.93 | 90.00 | -65061.042 kJ/mol | 0.85% | Download CIF |
| UMA Best | P21 (4) | 8.631 | 10.462 | 9.529 | 90.00 | 105.84 | 90.00 | -552.584 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 8.439 | 9.845 | 9.748 | 90.00 | 102.36 | 90.00 | -553.709 eV | 2.06% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.233 | 9.879 | 9.956 | 90.00 | 104.23 | 90.00 | -65060.878 kJ/mol | 2.59% | Download CIF |
| GAFF+UMA | P21 (4) | 8.422 | 10.036 | 10.120 | 90.00 | 105.40 | 90.00 | -552.457 eV | 2.15% | 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.