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) | 32.364 | 12.234 | 20.537 | 90.00 | 108.30 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 32.073 | 11.985 | 20.748 | 90.00 | 109.86 | 90.00 | -5040.059 eV | 0.80% | Download CIF |
| MACE-OFF | C2/c (15) | 32.336 | 12.147 | 20.474 | 90.00 | 108.42 | 90.00 | -580557.139 kJ/mol | 0.19% | Download CIF |
| UMA Best | C2/c (15) | 32.367 | 12.235 | 20.539 | 90.00 | 108.30 | 90.00 | -5024.716 eV | 0.00% | Download CIF |
| GAFF+MACE | C2/c (15) | 30.014 | 12.458 | 20.249 | 90.00 | 104.77 | 90.00 | -5039.251 eV | 2.08% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 31.719 | 12.186 | 19.972 | 90.00 | 108.44 | 90.00 | -580557.221 kJ/mol | 0.87% | Download CIF |
| GAFF+UMA | C2/c (15) | 30.269 | 12.861 | 20.259 | 90.00 | 102.64 | 90.00 | -5023.452 eV | 2.68% | 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.