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) | 9.039 | 12.252 | 13.139 | 90.00 | 127.06 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 9.149 | 12.177 | 13.118 | 90.00 | 127.25 | 90.00 | -782.366 eV | 0.35% | Download CIF |
| MACE-OFF | P21/c (14) | 8.866 | 12.028 | 12.852 | 90.00 | 128.77 | 90.00 | -95290.122 kJ/mol | 1.15% | Download CIF |
| UMA | P21/c (14) | 8.977 | 12.153 | 13.021 | 90.00 | 127.75 | 90.00 | -779.153 eV | 0.46% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.690 | 12.113 | 12.299 | 90.00 | 127.43 | 90.00 | -782.507 eV | 2.49% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.896 | 11.994 | 12.832 | 90.00 | 128.86 | 90.00 | -95290.123 kJ/mol | 1.17% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.056 | 12.157 | 13.010 | 90.00 | 128.40 | 90.00 | -779.155 eV | 0.45% | 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.