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) | 7.787 | 15.422 | 13.436 | 90.00 | 109.14 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.254 | 15.536 | 13.153 | 90.00 | 107.28 | 90.00 | -917.127 eV | 1.79% | Download CIF |
| MACE-OFF | P21/c (14) | 7.693 | 15.098 | 13.276 | 90.00 | 108.94 | 90.00 | -142133.296 kJ/mol | 0.77% | Download CIF |
| UMA Best | P21/c (14) | 7.793 | 15.456 | 13.439 | 90.00 | 109.15 | 90.00 | -911.854 eV | 0.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.255 | 15.545 | 13.137 | 90.00 | 107.14 | 90.00 | -917.124 eV | 1.83% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.643 | 14.369 | 13.444 | 90.00 | 103.75 | 90.00 | -142133.299 kJ/mol | 1.96% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.815 | 14.980 | 13.525 | 90.00 | 105.89 | 90.00 | -911.888 eV | 0.95% | 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.