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) | 8.513 | 9.678 | 13.567 | 70.94 | 87.52 | 73.93 | - | - | Download CIF |
| MACE | P-1 (2) | 8.492 | 9.625 | 12.985 | 70.36 | 86.61 | 73.07 | -707.479 eV | 1.07% | Download CIF |
| MACE-OFF | P-1 (2) | 8.282 | 9.399 | 13.203 | 70.29 | 88.63 | 75.91 | -72932.698 kJ/mol | 1.73% | Download CIF |
| UMA Best | P-1 (2) | 8.505 | 9.670 | 13.549 | 70.94 | 87.48 | 73.92 | -704.041 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.428 | 9.286 | 12.820 | 71.19 | 89.78 | 77.64 | -707.395 eV | 2.34% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.317 | 9.360 | 13.142 | 70.04 | 89.50 | 77.08 | -72932.695 kJ/mol | 2.01% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.460 | 9.524 | 13.394 | 70.41 | 88.95 | 76.40 | -703.954 eV | 0.99% | 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.