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) | 26.834 | 9.350 | 15.330 | 90.00 | 97.96 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 26.817 | 8.955 | 15.301 | 90.00 | 98.89 | 90.00 | -2605.770 eV | 0.83% | Download CIF |
| MACE-OFF | C2/c (15) | 26.458 | 9.239 | 14.984 | 90.00 | 96.34 | 90.00 | -270278.062 kJ/mol | 0.96% | Download CIF |
| UMA Best | C2/c (15) | 26.841 | 9.350 | 15.331 | 90.00 | 97.93 | 90.00 | -2599.976 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 26.878 | 8.935 | 15.271 | 90.00 | 99.18 | 90.00 | -2605.770 eV | 0.94% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 25.977 | 9.214 | 14.861 | 90.00 | 95.73 | 90.00 | -270278.402 kJ/mol | 1.49% | Download CIF |
| GAFF+UMA | C2/c (15) | 26.672 | 9.314 | 15.153 | 90.00 | 97.33 | 90.00 | -2599.836 eV | 0.42% | 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.