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) | 6.925 | 24.739 | 7.959 | 90.00 | 97.15 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.925 | 23.783 | 7.671 | 90.00 | 99.74 | 90.00 | -881.938 eV | 1.49% | Download CIF |
| MACE-OFF | P21/c (14) | 6.775 | 24.371 | 7.698 | 90.00 | 96.56 | 90.00 | -97800.656 kJ/mol | 1.21% | Download CIF |
| UMA Best | P21/c (14) | 6.918 | 24.747 | 7.951 | 90.00 | 97.13 | 90.00 | -877.431 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.051 | 24.110 | 7.479 | 90.00 | 101.33 | 90.00 | -881.939 eV | 2.12% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.863 | 24.830 | 7.353 | 90.00 | 98.60 | 90.00 | -97800.665 kJ/mol | 1.61% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.980 | 24.745 | 7.699 | 90.00 | 97.64 | 90.00 | -877.307 eV | 0.73% | 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.