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) | 8.813 | 18.062 | 9.840 | 90.00 | 91.23 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.823 | 17.828 | 9.825 | 90.00 | 91.34 | 90.00 | -1097.600 eV | 0.27% | Download CIF |
| MACE-OFF | P21 (4) | 8.679 | 17.891 | 9.710 | 90.00 | 91.07 | 90.00 | -124611.186 kJ/mol | 0.65% | Download CIF |
| UMA Best | P21 (4) | 8.816 | 18.072 | 9.845 | 90.00 | 91.23 | 90.00 | -1094.198 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 8.875 | 17.527 | 9.831 | 90.00 | 91.34 | 90.00 | -1097.624 eV | 0.64% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.580 | 17.872 | 9.735 | 90.00 | 90.32 | 90.00 | -124611.156 kJ/mol | 0.88% | Download CIF |
| GAFF+UMA | P21 (4) | 8.776 | 18.046 | 9.892 | 90.00 | 90.56 | 90.00 | -1094.173 eV | 0.24% | 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.