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) | 8.240 | 4.973 | 13.933 | 90.00 | 106.68 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.943 | 4.766 | 14.183 | 90.00 | 106.13 | 90.00 | -383.214 eV | 1.64% | Download CIF |
| MACE-OFF | P21 (4) | 8.061 | 4.890 | 13.647 | 90.00 | 106.87 | 90.00 | -38569.673 kJ/mol | 1.00% | Download CIF |
| UMA Best | P21 (4) | 8.214 | 4.948 | 13.871 | 90.00 | 106.60 | 90.00 | -382.180 eV | 0.22% | Download CIF |
| GAFF+MACE | P21 (4) | 7.863 | 4.790 | 14.172 | 90.00 | 105.92 | 90.00 | -383.201 eV | 1.73% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.841 | 4.999 | 13.648 | 90.00 | 105.83 | 90.00 | -38569.639 kJ/mol | 1.31% | Download CIF |
| GAFF+UMA | P21 (4) | 7.935 | 5.076 | 13.812 | 90.00 | 105.42 | 90.00 | -382.140 eV | 1.22% | 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.