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) | 14.139 | 4.010 | 23.919 | 90.00 | 114.48 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.721 | 3.865 | 24.067 | 90.00 | 113.02 | 90.00 | -841.017 eV | 1.33% | Download CIF |
| MACE-OFF | P21/c (14) | 14.084 | 3.817 | 23.101 | 90.00 | 113.35 | 90.00 | -91361.672 kJ/mol | 1.54% | Download CIF |
| UMA Best | P21/c (14) | 14.197 | 4.031 | 23.807 | 90.00 | 113.93 | 90.00 | -839.197 eV | 0.28% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.681 | 3.993 | 23.377 | 90.00 | 114.75 | 90.00 | -840.960 eV | 1.01% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.869 | 4.124 | 21.859 | 90.00 | 114.79 | 90.00 | -91361.564 kJ/mol | 2.25% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.054 | 4.272 | 22.477 | 90.00 | 115.72 | 90.00 | -838.900 eV | 2.31% | 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.