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) | 11.824 | 17.086 | 15.538 | 90.00 | 94.73 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.696 | 17.103 | 15.278 | 90.00 | 93.80 | 90.00 | -2151.707 eV | 0.56% | Download CIF |
| MACE-OFF | P21/c (14) | 11.548 | 16.758 | 14.885 | 90.00 | 94.46 | 90.00 | -220171.215 kJ/mol | 1.44% | Download CIF |
| UMA Best | P21/c (14) | 11.828 | 17.084 | 15.532 | 90.00 | 94.71 | 90.00 | -2144.972 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.767 | 18.625 | 15.898 | 90.00 | 103.85 | 90.00 | -2150.960 eV | 4.22% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.616 | 18.515 | 15.566 | 90.00 | 106.33 | 90.00 | -220170.197 kJ/mol | 4.20% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.822 | 18.844 | 16.177 | 90.00 | 108.98 | 90.00 | -2144.111 eV | 5.13% | 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.