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) | 3.851 | 26.957 | 10.547 | 90.00 | 98.38 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.860 | 26.362 | 10.539 | 90.00 | 98.70 | 90.00 | -736.186 eV | 0.45% | Download CIF |
| MACE-OFF | P21/c (14) | 3.853 | 26.393 | 9.899 | 90.00 | 96.30 | 90.00 | -93277.293 kJ/mol | 1.57% | Download CIF |
| UMA Best | P21/c (14) | 3.852 | 26.973 | 10.551 | 90.00 | 98.36 | 90.00 | -734.963 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.884 | 25.844 | 10.733 | 90.00 | 99.67 | 90.00 | -736.182 eV | 1.24% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.990 | 26.020 | 9.689 | 90.00 | 94.79 | 90.00 | -93277.276 kJ/mol | 2.87% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.919 | 26.613 | 10.546 | 90.00 | 97.04 | 90.00 | -734.903 eV | 0.63% | 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.