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) | 5.752 | 7.532 | 13.153 | 92.31 | 100.68 | 111.97 | - | - | Download CIF |
| MACE | P-1 (2) | 5.439 | 7.299 | 12.919 | 78.62 | 81.18 | 68.77 | -338.130 eV | 8.79% | Download CIF |
| MACE-OFF | P-1 (2) | 5.509 | 7.436 | 12.716 | 91.05 | 101.72 | 111.67 | -37386.239 kJ/mol | 1.71% | Download CIF |
| UMA Best | P-1 (2) | 5.757 | 7.540 | 13.163 | 92.36 | 100.69 | 111.95 | -336.310 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.301 | 7.403 | 12.879 | 78.82 | 80.96 | 70.27 | -338.119 eV | 8.87% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.382 | 7.601 | 12.615 | 92.57 | 100.84 | 108.98 | -37386.174 kJ/mol | 2.22% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.575 | 7.801 | 13.000 | 93.82 | 101.00 | 110.29 | -336.283 eV | 1.63% | 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.