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) | 22.038 | 3.929 | 14.226 | 90.00 | 114.83 | 90.00 | - | - | Download CIF |
| MACE Best | C2/c (15) | 22.038 | 3.929 | 14.226 | 90.00 | 114.83 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | C2/c (15) | 21.700 | 3.872 | 14.125 | 90.00 | 115.53 | 90.00 | -106113.339 kJ/mol | 0.68% | Download CIF |
| UMA | C2/c (15) | 22.195 | 3.966 | 14.340 | 90.00 | 115.09 | 90.00 | -782.768 eV | 0.43% | Download CIF |
| GAFF+MACE | C2/c (15) | 22.038 | 3.929 | 14.226 | 90.00 | 114.83 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 22.168 | 3.824 | 14.166 | 90.00 | 116.56 | 90.00 | -106113.313 kJ/mol | 0.77% | Download CIF |
| GAFF+UMA | C2/c (15) | 23.344 | 3.940 | 14.295 | 90.00 | 116.12 | 90.00 | -782.647 eV | 1.24% | 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.