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) | 6.010 | 33.575 | 9.121 | 90.00 | 126.85 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.859 | 33.085 | 9.108 | 90.00 | 127.00 | 90.00 | -963.393 eV | 0.70% | Download CIF |
| MACE-OFF | P21/c (14) | 5.846 | 33.319 | 9.168 | 90.00 | 127.61 | 90.00 | -121963.064 kJ/mol | 0.74% | Download CIF |
| UMA Best | P21/c (14) | 6.012 | 33.614 | 9.124 | 90.00 | 126.86 | 90.00 | -961.399 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.654 | 33.925 | 9.160 | 90.00 | 126.42 | 90.00 | -963.272 eV | 1.27% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.786 | 34.324 | 9.156 | 90.00 | 128.00 | 90.00 | -121962.798 kJ/mol | 1.16% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.868 | 34.414 | 9.186 | 90.00 | 126.33 | 90.00 | -961.141 eV | 0.98% | 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.