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 | P41212 (92) | 11.949 | 11.949 | 18.656 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P41212 (92) | 11.836 | 11.836 | 18.352 | 90.00 | 90.00 | 90.00 | -1773.808 eV | 0.59% | Download CIF |
| MACE-OFF | P41212 (92) | 11.701 | 11.701 | 18.195 | 90.00 | 90.00 | 90.00 | -174423.740 kJ/mol | 1.10% | Download CIF |
| UMA Best | P41212 (92) | 11.952 | 11.952 | 18.658 | 90.00 | 90.00 | 90.00 | -1768.127 eV | 0.01% | Download CIF |
| GAFF+MACE | P41212 (92) | 11.898 | 11.898 | 18.165 | 90.00 | 90.00 | 90.00 | -1775.132 eV | 0.58% | Download CIF |
| GAFF+MACE-OFF | P41212 (92) | 11.849 | 11.849 | 18.079 | 90.00 | 90.00 | 90.00 | -174423.474 kJ/mol | 0.79% | Download CIF |
| GAFF+UMA | P41212 (92) | 11.985 | 11.985 | 18.401 | 90.00 | 90.00 | 90.00 | -1768.049 eV | 0.33% | 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.