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 | P-1 (2) | 9.524 | 11.819 | 12.615 | 66.51 | 83.32 | 88.76 | - | - | Download CIF |
| MACE | P-1 (2) | 9.507 | 11.297 | 12.144 | 66.08 | 80.31 | 86.71 | -843.922 eV | 1.90% | Download CIF |
| MACE-OFF | P-1 (2) | 9.363 | 11.547 | 12.141 | 67.11 | 79.91 | 87.50 | -101802.097 kJ/mol | 1.78% | Download CIF |
| UMA Best | P-1 (2) | 9.397 | 11.692 | 12.539 | 66.83 | 81.66 | 88.04 | -839.457 eV | 0.75% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.393 | 11.467 | 12.390 | 65.21 | 76.98 | 85.21 | -843.975 eV | 2.06% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.191 | 11.419 | 12.387 | 67.30 | 78.01 | 85.97 | -101802.108 kJ/mol | 2.27% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.219 | 11.641 | 12.898 | 66.57 | 78.06 | 84.76 | -839.334 eV | 2.02% | 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.