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) | 6.544 | 9.358 | 13.222 | 90.00 | 91.94 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.414 | 9.184 | 12.860 | 90.00 | 90.87 | 90.00 | -517.663 eV | 1.20% | Download CIF |
| MACE-OFF | P21 (4) | 6.373 | 9.067 | 12.997 | 90.00 | 90.30 | 90.00 | -59092.451 kJ/mol | 1.39% | Download CIF |
| UMA Best | P21 (4) | 6.538 | 9.336 | 13.201 | 90.00 | 91.66 | 90.00 | -516.148 eV | 0.11% | Download CIF |
| GAFF+MACE | P21 (4) | 6.524 | 9.356 | 12.314 | 90.00 | 91.30 | 90.00 | -517.673 eV | 1.26% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.505 | 9.155 | 12.727 | 90.00 | 95.40 | 90.00 | -59092.406 kJ/mol | 1.41% | Download CIF |
| GAFF+UMA | P21 (4) | 6.641 | 9.392 | 12.756 | 90.00 | 94.40 | 90.00 | -515.987 eV | 1.12% | 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.