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) | 20.968 | 8.816 | 16.156 | 90.00 | 108.26 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 21.181 | 8.661 | 15.701 | 90.00 | 109.05 | 90.00 | -1925.247 eV | 1.00% | Download CIF |
| MACE-OFF | C2/c (15) | 19.972 | 8.726 | 15.577 | 90.00 | 104.69 | 90.00 | -223221.878 kJ/mol | 1.89% | Download CIF |
| UMA Best | C2/c (15) | 20.968 | 8.817 | 16.158 | 90.00 | 108.26 | 90.00 | -1918.792 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 20.555 | 8.529 | 16.446 | 90.00 | 111.00 | 90.00 | -1924.928 eV | 1.42% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 19.554 | 8.721 | 15.745 | 90.00 | 103.51 | 90.00 | -223222.013 kJ/mol | 2.17% | Download CIF |
| GAFF+UMA | C2/c (15) | 20.316 | 8.794 | 16.430 | 90.00 | 106.76 | 90.00 | -1918.484 eV | 0.98% | 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.