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) | 8.607 | 33.918 | 14.243 | 90.00 | 126.64 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.524 | 33.709 | 13.746 | 90.00 | 126.18 | 90.00 | -2178.709 eV | 0.89% | Download CIF |
| MACE-OFF | P21/c (14) | 8.469 | 33.002 | 13.950 | 90.00 | 126.94 | 90.00 | -277166.443 kJ/mol | 1.09% | Download CIF |
| UMA Best | P21/c (14) | 8.611 | 33.924 | 14.249 | 90.00 | 126.66 | 90.00 | -2169.000 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.538 | 33.939 | 13.447 | 90.00 | 126.08 | 90.00 | -2178.910 eV | 1.13% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.610 | 33.538 | 13.754 | 90.00 | 127.79 | 90.00 | -277166.229 kJ/mol | 0.87% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.673 | 34.041 | 14.117 | 90.00 | 127.75 | 90.00 | -2168.823 eV | 0.44% | 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.