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) | 33.439 | 6.600 | 14.205 | 90.00 | 96.76 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 32.931 | 6.528 | 13.850 | 90.00 | 98.89 | 90.00 | -2071.799 eV | 1.05% | Download CIF |
| MACE-OFF | C2/c (15) | 32.912 | 6.383 | 13.816 | 90.00 | 96.32 | 90.00 | -221072.303 kJ/mol | 1.31% | Download CIF |
| UMA Best | C2/c (15) | 33.447 | 6.599 | 14.207 | 90.00 | 96.77 | 90.00 | -2058.339 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 33.097 | 6.467 | 13.788 | 90.00 | 98.50 | 90.00 | -2071.828 eV | 1.16% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 33.333 | 6.269 | 13.821 | 90.00 | 96.51 | 90.00 | -221072.228 kJ/mol | 1.36% | Download CIF |
| GAFF+UMA | C2/c (15) | 34.006 | 6.432 | 14.161 | 90.00 | 97.37 | 90.00 | -2058.136 eV | 0.81% | 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.