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/c (14) | 4.566 | 18.727 | 10.870 | 90.00 | 102.49 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.650 | 18.692 | 10.607 | 90.00 | 104.22 | 90.00 | -591.303 eV | 0.90% | Download CIF |
| MACE-OFF | P21/c (14) | 4.788 | 18.874 | 10.267 | 90.00 | 104.60 | 90.00 | -94669.337 kJ/mol | 2.06% | Download CIF |
| UMA Best | P21/c (14) | 4.591 | 18.792 | 10.941 | 90.00 | 102.57 | 90.00 | -588.242 eV | 0.27% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.880 | 18.468 | 13.013 | 90.00 | 95.69 | 90.00 | -590.819 eV | 6.65% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.728 | 18.900 | 10.335 | 90.00 | 104.52 | 90.00 | -94669.331 kJ/mol | 1.75% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.072 | 18.254 | 13.175 | 90.00 | 97.47 | 90.00 | -588.126 eV | 6.22% | 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.