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) | 5.675 | 12.477 | 17.736 | 90.00 | 91.87 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.567 | 12.496 | 17.368 | 90.00 | 97.79 | 90.00 | -838.828 eV | 1.24% | Download CIF |
| MACE-OFF | P21/c (14) | 5.609 | 12.245 | 17.432 | 90.00 | 92.07 | 90.00 | -93261.163 kJ/mol | 0.81% | Download CIF |
| UMA Best | P21/c (14) | 5.658 | 12.440 | 17.752 | 90.00 | 92.02 | 90.00 | -834.091 eV | 0.13% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.635 | 12.423 | 17.012 | 90.00 | 91.98 | 90.00 | -838.643 eV | 0.88% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.669 | 12.094 | 17.304 | 90.00 | 91.22 | 90.00 | -93260.991 kJ/mol | 1.00% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.699 | 12.317 | 17.765 | 90.00 | 92.56 | 90.00 | -833.852 eV | 0.38% | 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.