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) | 9.718 | 14.021 | 14.106 | 90.00 | 108.60 | 90.00 | - | - | Download CIF |
| MACE Best | P21 (4) | 9.718 | 14.021 | 14.106 | 90.00 | 108.60 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21 (4) | 9.654 | 13.932 | 14.091 | 90.00 | 108.63 | 90.00 | -170891.889 kJ/mol | 0.23% | Download CIF |
| UMA | P21 (4) | 9.830 | 14.239 | 14.220 | 90.00 | 108.48 | 90.00 | -1187.440 eV | 0.60% | Download CIF |
| GAFF+MACE | P21 (4) | 9.718 | 14.021 | 14.106 | 90.00 | 108.60 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.585 | 13.907 | 14.051 | 90.00 | 107.16 | 90.00 | -170891.816 kJ/mol | 0.56% | Download CIF |
| GAFF+UMA | P21 (4) | 9.807 | 14.153 | 14.146 | 90.00 | 107.12 | 90.00 | -1187.158 eV | 0.50% | 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.