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 | C2/c (15) | 20.660 | 7.860 | 13.290 | 90.00 | 104.60 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 18.805 | 8.009 | 14.111 | 90.00 | 106.90 | 90.00 | -1399.333 eV | 3.05% | Download CIF |
| MACE-OFF | C2/c (15) | 20.782 | 7.588 | 12.779 | 90.00 | 104.01 | 90.00 | -157546.591 kJ/mol | 1.37% | Download CIF |
| UMA Best | C2/c (15) | 20.661 | 7.860 | 13.289 | 90.00 | 104.61 | 90.00 | -1393.367 eV | 0.00% | Download CIF |
| GAFF+MACE | C2/c (15) | 18.797 | 8.134 | 13.971 | 90.00 | 108.90 | 90.00 | -1399.335 eV | 3.34% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 20.812 | 7.580 | 12.769 | 90.00 | 104.03 | 90.00 | -157546.593 kJ/mol | 1.42% | Download CIF |
| GAFF+UMA | C2/c (15) | 20.552 | 7.929 | 12.941 | 90.00 | 107.25 | 90.00 | -1393.406 eV | 0.92% | 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.