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) | 6.872 | 7.659 | 14.434 | 90.00 | 101.85 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.823 | 6.799 | 15.383 | 90.00 | 95.94 | 90.00 | -496.424 eV | 3.63% | Download CIF |
| MACE-OFF | P21 (4) | 6.753 | 7.539 | 14.300 | 90.00 | 101.78 | 90.00 | -61255.892 kJ/mol | 0.71% | Download CIF |
| UMA Best | P21 (4) | 6.874 | 7.663 | 14.441 | 90.00 | 101.85 | 90.00 | -493.497 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 6.821 | 6.787 | 15.375 | 90.00 | 96.08 | 90.00 | -496.423 eV | 3.64% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.752 | 7.211 | 14.735 | 90.00 | 101.56 | 90.00 | -61255.894 kJ/mol | 1.64% | Download CIF |
| GAFF+UMA | P21 (4) | 7.025 | 7.261 | 14.954 | 90.00 | 101.46 | 90.00 | -493.429 eV | 1.87% | 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.