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) | 10.457 | 5.458 | 20.586 | 90.00 | 103.56 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.582 | 5.327 | 20.047 | 90.00 | 100.60 | 90.00 | -670.083 eV | 1.31% | Download CIF |
| MACE-OFF | P21/c (14) | 10.842 | 5.621 | 20.936 | 90.00 | 105.26 | 90.00 | -139244.052 kJ/mol | 1.55% | Download CIF |
| UMA | P21/c (14) | 10.718 | 5.671 | 21.161 | 90.00 | 103.57 | 90.00 | -666.142 eV | 1.53% | Download CIF |
| GAFF+MACE Best | P21/c (14) | 10.440 | 5.512 | 20.187 | 90.00 | 99.68 | 90.00 | -669.915 eV | 0.87% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.515 | 5.814 | 21.081 | 90.00 | 105.87 | 90.00 | -139243.965 kJ/mol | 1.79% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.260 | 5.978 | 21.099 | 90.00 | 102.23 | 90.00 | -666.081 eV | 2.44% | 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.