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) | 23.607 | 6.738 | 12.758 | 90.00 | 110.22 | 90.00 | - | - | Download CIF |
| MACE Best | C2/c (15) | 23.226 | 6.733 | 12.709 | 90.00 | 110.16 | 90.00 | -1357.438 eV | 0.35% | Download CIF |
| MACE-OFF | C2/c (15) | 23.786 | 6.826 | 13.171 | 90.00 | 110.42 | 90.00 | -240560.159 kJ/mol | 0.90% | Download CIF |
| UMA | C2/c (15) | 23.957 | 6.925 | 13.082 | 90.00 | 109.65 | 90.00 | -1347.728 eV | 1.18% | Download CIF |
| GAFF+MACE | C2/c (15) | 23.062 | 6.732 | 12.901 | 90.00 | 110.33 | 90.00 | -1357.374 eV | 0.60% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 24.005 | 6.591 | 13.252 | 90.00 | 111.31 | 90.00 | -240559.538 kJ/mol | 1.39% | Download CIF |
| GAFF+UMA | C2/c (15) | 24.000 | 6.826 | 13.304 | 90.00 | 110.05 | 90.00 | -1347.612 eV | 1.22% | 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.