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) | 7.416 | 7.673 | 10.698 | 106.01 | 103.74 | 100.59 | - | - | Download CIF |
| MACE | P-1 (2) | 7.271 | 7.524 | 10.325 | 106.79 | 99.38 | 101.78 | -369.354 eV | 1.82% | Download CIF |
| MACE-OFF | P-1 (2) | 7.384 | 7.456 | 10.670 | 105.76 | 103.05 | 101.77 | -53422.064 kJ/mol | 0.78% | Download CIF |
| UMA Best | P-1 (2) | 7.420 | 7.707 | 10.749 | 106.21 | 103.47 | 100.69 | -368.200 eV | 0.21% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.240 | 7.425 | 10.247 | 103.07 | 99.09 | 100.97 | -369.329 eV | 2.38% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.439 | 7.473 | 10.318 | 104.14 | 101.35 | 103.85 | -53422.069 kJ/mol | 1.78% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.388 | 7.768 | 10.693 | 105.04 | 102.82 | 101.41 | -368.191 eV | 0.53% | 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.