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) | 7.162 | 11.805 | 12.064 | 90.00 | 99.81 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.114 | 11.171 | 11.966 | 90.00 | 99.21 | 90.00 | -675.188 eV | 1.20% | Download CIF |
| MACE-OFF | P21 (4) | 6.721 | 11.402 | 12.021 | 90.00 | 101.20 | 90.00 | -56775.228 kJ/mol | 1.78% | Download CIF |
| UMA Best | P21 (4) | 7.159 | 11.804 | 12.065 | 90.00 | 99.77 | 90.00 | -672.711 eV | 0.01% | Download CIF |
| GAFF+MACE | P21 (4) | 7.434 | 11.345 | 11.432 | 90.00 | 98.79 | 90.00 | -674.619 eV | 2.25% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.007 | 11.084 | 12.097 | 90.00 | 99.52 | 90.00 | -56775.343 kJ/mol | 1.45% | Download CIF |
| GAFF+UMA | P21 (4) | 7.190 | 11.753 | 12.345 | 90.00 | 99.08 | 90.00 | -672.590 eV | 0.59% | 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.