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 (4) | 4.643 | 8.943 | 9.202 | 90.00 | 94.32 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 4.623 | 9.057 | 8.690 | 90.00 | 96.96 | 90.00 | -250.054 eV | 1.46% | Download CIF |
| MACE-OFF | P21 (4) | 4.597 | 8.646 | 9.113 | 90.00 | 95.91 | 90.00 | -32100.095 kJ/mol | 1.03% | Download CIF |
| UMA Best | P21 (4) | 4.647 | 8.956 | 9.212 | 90.00 | 94.37 | 90.00 | -249.354 eV | 0.06% | Download CIF |
| GAFF+MACE | P21 (4) | 4.627 | 9.118 | 8.608 | 90.00 | 97.45 | 90.00 | -250.056 eV | 1.75% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 4.644 | 8.648 | 8.976 | 90.00 | 96.73 | 90.00 | -32100.094 kJ/mol | 1.19% | Download CIF |
| GAFF+UMA | P21 (4) | 4.640 | 9.173 | 8.878 | 90.00 | 96.92 | 90.00 | -249.344 eV | 1.27% | 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.