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) | 11.362 | 9.962 | 22.113 | 90.00 | 104.01 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 11.251 | 9.916 | 21.972 | 90.00 | 104.77 | 90.00 | -1598.291 eV | 0.42% | Download CIF |
| MACE-OFF | C2/c (15) | 10.821 | 9.657 | 22.087 | 90.00 | 103.28 | 90.00 | -174404.436 kJ/mol | 1.39% | Download CIF |
| UMA Best | C2/c (15) | 11.347 | 9.955 | 22.128 | 90.00 | 103.98 | 90.00 | -1590.543 eV | 0.05% | Download CIF |
| GAFF+MACE | C2/c (15) | 12.102 | 8.697 | 22.394 | 90.00 | 100.79 | 90.00 | -1598.187 eV | 3.71% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 11.042 | 9.185 | 22.773 | 90.00 | 103.83 | 90.00 | -174404.393 kJ/mol | 2.28% | Download CIF |
| GAFF+UMA | C2/c (15) | 11.932 | 8.811 | 23.131 | 90.00 | 103.66 | 90.00 | -1590.167 eV | 3.56% | 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.