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) | 6.364 | 9.627 | 6.863 | 90.00 | 101.81 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.417 | 9.393 | 6.542 | 90.00 | 102.15 | 90.00 | -301.945 eV | 1.36% | Download CIF |
| MACE-OFF Best | P21 (4) | 6.259 | 9.827 | 6.931 | 90.00 | 104.49 | 90.00 | -46501.362 kJ/mol | 1.04% | Download CIF |
| UMA | P21 (4) | 6.620 | 9.632 | 6.991 | 90.00 | 102.61 | 90.00 | -300.162 eV | 1.07% | Download CIF |
| GAFF+MACE | P21 (4) | 6.230 | 9.458 | 6.686 | 90.00 | 106.07 | 90.00 | -301.917 eV | 1.47% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.286 | 9.800 | 7.049 | 90.00 | 109.52 | 90.00 | -46501.422 kJ/mol | 1.67% | Download CIF |
| GAFF+UMA | P21 (4) | 6.544 | 9.650 | 7.219 | 90.00 | 109.36 | 90.00 | -300.063 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.