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) | 22.091 | 3.994 | 14.294 | 90.00 | 114.83 | 90.00 | - | - | Download CIF |
| MACE Best | C2/c (15) | 22.091 | 3.994 | 14.294 | 90.00 | 114.83 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | C2/c (15) | 21.516 | 3.906 | 14.101 | 90.00 | 115.57 | 90.00 | -106113.365 kJ/mol | 1.09% | Download CIF |
| UMA | C2/c (15) | 22.099 | 3.995 | 14.303 | 90.00 | 114.85 | 90.00 | -782.760 eV | 0.02% | Download CIF |
| GAFF+MACE | C2/c (15) | 22.091 | 3.994 | 14.294 | 90.00 | 114.83 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 22.215 | 3.819 | 14.173 | 90.00 | 116.65 | 90.00 | -106113.309 kJ/mol | 1.13% | Download CIF |
| GAFF+UMA | C2/c (15) | 23.206 | 3.956 | 14.312 | 90.00 | 116.26 | 90.00 | -782.673 eV | 1.15% | 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.