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) | 14.304 | 12.424 | 17.748 | 90.00 | 124.29 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.380 | 12.806 | 17.282 | 90.00 | 121.64 | 90.00 | -1722.434 eV | 2.27% | Download CIF |
| MACE-OFF | P21/c (14) | 14.235 | 12.066 | 17.680 | 90.00 | 125.25 | 90.00 | -186841.371 kJ/mol | 0.71% | Download CIF |
| UMA Best | P21/c (14) | 14.286 | 12.334 | 17.645 | 90.00 | 124.09 | 90.00 | -1720.034 eV | 0.26% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.319 | 11.069 | 16.530 | 90.00 | 118.75 | 90.00 | -1722.322 eV | 4.66% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.872 | 10.563 | 17.187 | 90.00 | 121.44 | 90.00 | -186840.746 kJ/mol | 5.11% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.738 | 11.000 | 17.197 | 90.00 | 121.06 | 90.00 | -1719.480 eV | 4.40% | 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.