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) | 8.155 | 10.711 | 12.529 | 81.59 | 82.44 | 79.83 | - | - | Download CIF |
| MACE | P-1 (2) | 8.193 | 10.626 | 12.397 | 81.12 | 82.02 | 77.64 | -722.228 eV | 0.67% | Download CIF |
| MACE-OFF | P-1 (2) | 8.067 | 10.560 | 12.163 | 80.27 | 80.93 | 78.41 | -81130.706 kJ/mol | 1.29% | Download CIF |
| UMA Best | P-1 (2) | 8.166 | 10.723 | 12.540 | 81.53 | 82.36 | 79.77 | -717.167 eV | 0.07% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.467 | 10.848 | 11.706 | 81.91 | 85.13 | 74.51 | -722.318 eV | 2.72% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.193 | 10.725 | 11.774 | 80.30 | 83.92 | 77.69 | -81130.667 kJ/mol | 1.56% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.446 | 10.979 | 11.909 | 80.62 | 86.22 | 78.91 | -717.105 eV | 2.36% | 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.