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) | 4.963 | 13.480 | 15.946 | 90.02 | 95.41 | 90.01 | - | - | Download CIF |
| MACE | P21/c (14) | 5.035 | 13.578 | 16.280 | 90.00 | 102.15 | 90.00 | -746.701 eV | 1.34% | Download CIF |
| MACE-OFF | P-1 (2) | 4.971 | 13.439 | 15.228 | 90.00 | 86.00 | 90.00 | -110863.455 kJ/mol | 1.70% | Download CIF |
| UMA Best | P-1 (2) | 4.980 | 13.512 | 15.953 | 90.01 | 95.43 | 90.01 | -743.372 eV | 0.11% | Download CIF |
| GAFF+MACE | P-1 (2) | 4.744 | 13.606 | 16.571 | 89.98 | 85.82 | 89.97 | -746.588 eV | 2.44% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.882 | 13.340 | 16.030 | 90.00 | 104.16 | 90.00 | -110863.440 kJ/mol | 1.35% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.947 | 13.567 | 16.442 | 90.00 | 102.43 | 90.00 | -743.337 eV | 1.33% | 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.