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/c (14) | 4.122 | 25.202 | 16.108 | 90.00 | 91.05 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.124 | 25.079 | 15.700 | 90.00 | 91.59 | 90.00 | -1154.407 eV | 0.56% | Download CIF |
| MACE-OFF | P21/c (14) | 3.986 | 24.896 | 15.873 | 90.00 | 90.16 | 90.00 | -130609.320 kJ/mol | 1.08% | Download CIF |
| UMA Best | P21/c (14) | 4.108 | 25.133 | 16.071 | 90.00 | 91.03 | 90.00 | -1150.199 eV | 0.14% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.144 | 25.153 | 15.590 | 90.00 | 91.82 | 90.00 | -1154.396 eV | 0.73% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.068 | 25.037 | 15.571 | 90.00 | 91.58 | 90.00 | -130609.228 kJ/mol | 0.93% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.137 | 25.299 | 15.838 | 90.00 | 92.03 | 90.00 | -1150.084 eV | 0.50% | 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.