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 | Pc (7) | 11.049 | 5.835 | 19.751 | 90.00 | 118.18 | 90.00 | - | - | Download CIF |
| MACE | Pc (7) | 10.989 | 5.803 | 19.582 | 90.00 | 117.14 | 90.00 | -723.454 eV | 0.42% | Download CIF |
| MACE-OFF | Pc (7) | 10.577 | 5.862 | 19.366 | 90.00 | 120.44 | 90.00 | -86544.032 kJ/mol | 1.33% | Download CIF |
| UMA Best | Pc (7) | 11.048 | 5.830 | 19.763 | 90.00 | 118.19 | 90.00 | -722.775 eV | 0.03% | Download CIF |
| GAFF+MACE | Pc (7) | 10.530 | 5.831 | 19.960 | 90.00 | 114.83 | 90.00 | -723.451 eV | 1.28% | Download CIF |
| GAFF+MACE-OFF | Pc (7) | 10.092 | 5.968 | 19.843 | 90.00 | 119.84 | 90.00 | -86543.958 kJ/mol | 2.06% | Download CIF |
| GAFF+UMA | Pc (7) | 10.479 | 5.856 | 20.112 | 90.00 | 117.52 | 90.00 | -722.718 eV | 1.29% | 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.