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) | 25.902 | 8.983 | 15.928 | 90.00 | 102.46 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 25.874 | 8.992 | 15.816 | 90.00 | 102.37 | 90.00 | -2394.015 eV | 0.16% | Download CIF |
| MACE-OFF | C2/c (15) | 25.663 | 8.819 | 15.822 | 90.00 | 103.54 | 90.00 | -273613.021 kJ/mol | 0.67% | Download CIF |
| UMA Best | C2/c (15) | 25.896 | 8.982 | 15.930 | 90.00 | 102.47 | 90.00 | -2383.927 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 25.408 | 9.201 | 14.360 | 90.00 | 92.87 | 90.00 | -2395.001 eV | 3.25% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 25.431 | 9.018 | 14.133 | 90.00 | 92.16 | 90.00 | -273613.498 kJ/mol | 3.20% | Download CIF |
| GAFF+UMA | C2/c (15) | 25.761 | 8.947 | 15.856 | 90.00 | 102.25 | 90.00 | -2383.819 eV | 0.25% | 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.