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) | 11.085 | 7.784 | 11.110 | 90.00 | 109.83 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 11.093 | 7.676 | 11.169 | 90.00 | 110.83 | 90.00 | -615.655 eV | 0.42% | Download CIF |
| MACE-OFF | P21 (4) | 10.691 | 7.711 | 10.803 | 90.00 | 108.05 | 90.00 | -71553.620 kJ/mol | 1.37% | Download CIF |
| UMA Best | P21 (4) | 11.094 | 7.791 | 11.112 | 90.00 | 109.78 | 90.00 | -614.101 eV | 0.04% | Download CIF |
| GAFF+MACE | P21 (4) | 11.249 | 7.551 | 11.434 | 90.00 | 113.34 | 90.00 | -615.686 eV | 1.56% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.558 | 7.716 | 11.039 | 90.00 | 109.46 | 90.00 | -71553.607 kJ/mol | 1.08% | Download CIF |
| GAFF+UMA | P21 (4) | 10.843 | 7.790 | 11.278 | 90.00 | 110.62 | 90.00 | -614.035 eV | 0.70% | 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.