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) | 10.765 | 7.454 | 16.043 | 90.00 | 126.47 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.789 | 7.465 | 15.902 | 90.00 | 126.84 | 90.00 | -739.023 eV | 0.24% | Download CIF |
| MACE-OFF | P21/c (14) | 10.527 | 7.208 | 15.800 | 90.00 | 125.97 | 90.00 | -82926.083 kJ/mol | 1.22% | Download CIF |
| UMA | P21/c (14) | 10.737 | 7.428 | 15.965 | 90.00 | 126.56 | 90.00 | -735.024 eV | 0.19% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.875 | 7.417 | 15.813 | 90.00 | 126.65 | 90.00 | -738.998 eV | 0.51% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.544 | 7.200 | 15.869 | 90.00 | 126.24 | 90.00 | -82926.079 kJ/mol | 1.11% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 10.733 | 7.435 | 15.972 | 90.00 | 126.61 | 90.00 | -735.008 eV | 0.18% | 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.