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) | 3.888 | 21.686 | 7.392 | 90.00 | 90.29 | 90.00 | - | - | Download CIF |
| MACE Best | P21 (4) | 3.898 | 21.630 | 7.283 | 90.00 | 91.29 | 90.00 | -413.276 eV | 0.43% | Download CIF |
| MACE-OFF | P21 (4) | 3.830 | 21.345 | 7.275 | 90.00 | 90.27 | 90.00 | -56696.411 kJ/mol | 0.78% | Download CIF |
| UMA | P21 (4) | 3.863 | 21.476 | 7.262 | 90.00 | 90.43 | 90.00 | -411.564 eV | 0.57% | Download CIF |
| GAFF+MACE | P21 (4) | 3.836 | 23.291 | 6.932 | 90.00 | 90.14 | 90.00 | -413.143 eV | 2.51% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 3.678 | 22.861 | 7.036 | 90.00 | 96.41 | 90.00 | -56696.286 kJ/mol | 3.17% | Download CIF |
| GAFF+UMA | P21 (4) | 3.816 | 22.541 | 7.027 | 90.00 | 93.46 | 90.00 | -411.529 eV | 2.08% | 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.