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 (4) | 11.041 | 6.157 | 12.575 | 90.00 | 90.67 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 11.012 | 6.060 | 12.543 | 90.00 | 90.31 | 90.00 | -543.818 eV | 0.38% | Download CIF |
| MACE-OFF | P21 (4) | 10.918 | 6.184 | 12.151 | 90.00 | 91.47 | 90.00 | -68428.118 kJ/mol | 0.90% | Download CIF |
| UMA Best | P21 (4) | 11.046 | 6.161 | 12.578 | 90.00 | 90.63 | 90.00 | -542.675 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 10.941 | 5.691 | 12.854 | 90.00 | 90.08 | 90.00 | -543.797 eV | 1.83% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.940 | 5.722 | 12.783 | 90.00 | 92.26 | 90.00 | -68428.110 kJ/mol | 1.75% | Download CIF |
| GAFF+UMA | P21 (4) | 11.043 | 5.856 | 12.986 | 90.00 | 91.92 | 90.00 | -542.587 eV | 1.48% | 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.