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) | 9.784 | 10.271 | 11.557 | 90.00 | 94.77 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.281 | 10.196 | 11.300 | 90.00 | 96.06 | 90.00 | -784.789 eV | 1.47% | Download CIF |
| MACE-OFF | P21/c (14) | 9.577 | 10.103 | 10.998 | 90.00 | 95.13 | 90.00 | -93563.442 kJ/mol | 1.46% | Download CIF |
| UMA Best | P21/c (14) | 9.760 | 10.224 | 11.505 | 90.00 | 95.07 | 90.00 | -780.656 eV | 0.22% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.224 | 10.241 | 11.167 | 90.00 | 95.88 | 90.00 | -784.714 eV | 1.67% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.581 | 10.109 | 10.948 | 90.00 | 94.77 | 90.00 | -93563.435 kJ/mol | 1.49% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.793 | 10.286 | 11.304 | 90.00 | 94.93 | 90.00 | -780.613 eV | 0.42% | 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.