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) | 17.605 | 17.874 | 9.783 | 90.00 | 100.98 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.878 | 17.332 | 9.820 | 90.00 | 99.41 | 90.00 | -1953.040 eV | 1.40% | Download CIF |
| MACE-OFF | P21/c (14) | 16.962 | 17.470 | 9.776 | 90.00 | 99.84 | 90.00 | -224365.073 kJ/mol | 1.10% | Download CIF |
| UMA Best | P21/c (14) | 17.607 | 17.878 | 9.783 | 90.00 | 100.98 | 90.00 | -1945.963 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 17.193 | 17.412 | 9.567 | 90.00 | 98.49 | 90.00 | -1953.360 eV | 1.42% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.946 | 17.980 | 9.599 | 90.00 | 96.76 | 90.00 | -224364.876 kJ/mol | 1.43% | Download CIF |
| GAFF+UMA | P21/c (14) | 17.475 | 18.036 | 9.749 | 90.00 | 99.28 | 90.00 | -1945.387 eV | 0.49% | 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.