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 (5) | 24.292 | 8.047 | 17.894 | 90.00 | 91.26 | 90.00 | - | - | Download CIF |
| MACE Best | C2 (5) | 24.292 | 8.047 | 17.894 | 90.00 | 91.26 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | C2 (5) | 23.966 | 7.952 | 17.783 | 90.00 | 91.28 | 90.00 | -217808.432 kJ/mol | 0.52% | Download CIF |
| UMA | C2 (5) | 24.295 | 8.048 | 17.896 | 90.00 | 91.26 | 90.00 | -2357.601 eV | 0.01% | Download CIF |
| GAFF+MACE | C2 (5) | 24.292 | 8.047 | 17.894 | 90.00 | 91.26 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 23.908 | 7.910 | 17.843 | 90.00 | 90.75 | 90.00 | -217808.014 kJ/mol | 0.64% | Download CIF |
| GAFF+UMA | C2 (5) | 24.104 | 7.983 | 17.943 | 90.00 | 90.99 | 90.00 | -2357.092 eV | 0.33% | 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.