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) | 11.294 | 16.050 | 7.464 | 90.00 | 92.56 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.188 | 15.299 | 7.760 | 90.00 | 95.60 | 90.00 | -963.673 eV | 1.88% | Download CIF |
| MACE-OFF Best | P21/c (14) | 11.253 | 15.950 | 7.462 | 90.00 | 92.31 | 90.00 | -115627.851 kJ/mol | 0.19% | Download CIF |
| UMA | P21/c (14) | 11.367 | 16.161 | 7.547 | 90.00 | 92.70 | 90.00 | -961.548 eV | 0.42% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.041 | 15.164 | 7.961 | 90.00 | 95.15 | 90.00 | -963.665 eV | 2.65% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.860 | 15.498 | 7.862 | 90.00 | 91.82 | 90.00 | -115627.899 kJ/mol | 2.17% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.918 | 15.907 | 7.989 | 90.00 | 90.65 | 90.00 | -961.350 eV | 2.06% | 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.