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) | 11.226 | 7.133 | 12.018 | 90.00 | 110.95 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.946 | 6.888 | 11.898 | 90.00 | 110.54 | 90.00 | -564.701 eV | 1.19% | Download CIF |
| MACE-OFF | P21 (4) | 11.081 | 7.028 | 11.875 | 90.00 | 111.23 | 90.00 | -60452.049 kJ/mol | 0.69% | Download CIF |
| UMA Best | P21 (4) | 11.237 | 7.127 | 12.027 | 90.00 | 111.00 | 90.00 | -562.658 eV | 0.05% | Download CIF |
| GAFF+MACE | P21 (4) | 11.171 | 6.750 | 11.571 | 90.00 | 112.22 | 90.00 | -564.753 eV | 1.71% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.929 | 7.130 | 11.430 | 90.00 | 111.07 | 90.00 | -60452.088 kJ/mol | 1.27% | Download CIF |
| GAFF+UMA | P21 (4) | 10.839 | 6.817 | 12.462 | 90.00 | 110.22 | 90.00 | -562.394 eV | 2.00% | 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.