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) | 7.074 | 21.084 | 16.866 | 90.00 | 90.82 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.181 | 20.783 | 16.673 | 90.00 | 90.58 | 90.00 | -1705.231 eV | 0.70% | Download CIF |
| MACE-OFF | P21 (4) | 7.047 | 20.908 | 16.792 | 90.00 | 90.69 | 90.00 | -207177.214 kJ/mol | 0.29% | Download CIF |
| UMA Best | P21 (4) | 7.076 | 21.095 | 16.868 | 90.00 | 90.82 | 90.00 | -1698.717 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 7.353 | 21.136 | 16.100 | 90.00 | 94.60 | 90.00 | -1704.986 eV | 1.81% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.281 | 20.942 | 16.228 | 90.00 | 96.35 | 90.00 | -207177.098 kJ/mol | 1.74% | Download CIF |
| GAFF+UMA | P21 (4) | 7.537 | 21.044 | 16.252 | 90.00 | 96.29 | 90.00 | -1698.175 eV | 2.23% | 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.