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) | 15.452 | 4.184 | 20.985 | 90.00 | 121.21 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.362 | 3.889 | 21.749 | 90.00 | 121.99 | 90.00 | -748.564 eV | 1.95% | Download CIF |
| MACE-OFF | P21/c (14) | 15.339 | 4.028 | 20.504 | 90.00 | 120.95 | 90.00 | -95157.228 kJ/mol | 1.15% | Download CIF |
| UMA Best | P21/c (14) | 15.470 | 4.184 | 20.995 | 90.00 | 121.21 | 90.00 | -746.393 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.343 | 3.865 | 21.913 | 90.00 | 121.87 | 90.00 | -748.567 eV | 2.19% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.284 | 3.965 | 20.455 | 90.00 | 120.37 | 90.00 | -95157.238 kJ/mol | 1.55% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.407 | 4.041 | 20.863 | 90.00 | 120.63 | 90.00 | -746.413 eV | 0.77% | 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.