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) | 22.043 | 3.931 | 14.234 | 90.00 | 114.89 | 90.00 | - | - | Download CIF |
| MACE Best | C2/c (15) | 22.043 | 3.931 | 14.234 | 90.00 | 114.89 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | C2/c (15) | 21.475 | 3.889 | 14.098 | 90.00 | 115.37 | 90.00 | -106113.365 kJ/mol | 0.81% | Download CIF |
| UMA | C2/c (15) | 22.196 | 3.967 | 14.343 | 90.00 | 115.14 | 90.00 | -782.769 eV | 0.42% | Download CIF |
| GAFF+MACE | C2/c (15) | 22.043 | 3.931 | 14.234 | 90.00 | 114.89 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 22.237 | 3.817 | 14.173 | 90.00 | 116.67 | 90.00 | -106113.308 kJ/mol | 0.87% | Download CIF |
| GAFF+UMA | C2/c (15) | 23.019 | 3.980 | 14.335 | 90.00 | 116.48 | 90.00 | -782.707 eV | 1.21% | 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.