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) | 3.944 | 9.041 | 28.921 | 90.00 | 95.60 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.889 | 8.672 | 28.670 | 90.00 | 95.23 | 90.00 | -656.581 eV | 1.09% | Download CIF |
| MACE-OFF | P21/c (14) | 3.874 | 8.770 | 28.211 | 90.00 | 92.15 | 90.00 | -89019.427 kJ/mol | 1.52% | Download CIF |
| UMA Best | P21/c (14) | 3.945 | 9.047 | 28.932 | 90.00 | 95.56 | 90.00 | -654.545 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.799 | 8.865 | 29.218 | 90.00 | 96.82 | 90.00 | -656.487 eV | 1.22% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.833 | 8.868 | 28.580 | 90.00 | 92.65 | 90.00 | -89019.041 kJ/mol | 1.26% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.913 | 9.265 | 29.083 | 90.00 | 95.34 | 90.00 | -654.403 eV | 0.66% | 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.