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) | 7.212 | 9.493 | 16.608 | 75.73 | 78.37 | 81.84 | - | - | Download CIF |
| MACE | P-1 (2) | 7.126 | 9.198 | 16.487 | 75.46 | 77.87 | 80.07 | -712.878 eV | 1.07% | Download CIF |
| MACE-OFF | P-1 (2) | 6.983 | 9.210 | 16.644 | 75.76 | 78.80 | 80.20 | -82956.400 kJ/mol | 1.26% | Download CIF |
| UMA Best | P-1 (2) | 7.168 | 9.458 | 16.598 | 75.79 | 78.59 | 81.61 | -708.742 eV | 0.22% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.020 | 8.927 | 16.720 | 74.85 | 79.79 | 78.46 | -712.830 eV | 2.08% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.906 | 9.115 | 16.789 | 100.15 | 101.18 | 98.32 | -82956.310 kJ/mol | 7.45% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.013 | 9.364 | 17.007 | 101.27 | 101.35 | 97.77 | -708.554 eV | 7.05% | 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.