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 | P32 (145) | 13.414 | 13.414 | 13.869 | 90.00 | 90.00 | 120.00 | - | - | Download CIF |
| MACE | P32 (145) | 13.062 | 13.062 | 13.932 | 90.00 | 90.00 | 120.00 | -1378.389 eV | 0.95% | Download CIF |
| MACE-OFF Best | P32 (145) | 13.417 | 13.417 | 13.871 | 90.00 | 90.00 | 120.00 | -146858.183 kJ/mol | 0.01% | Download CIF |
| UMA | P32 (145) | 13.421 | 13.421 | 13.878 | 90.00 | 90.00 | 120.00 | -1373.750 eV | 0.03% | Download CIF |
| GAFF+MACE | P32 (145) | 13.019 | 13.019 | 13.978 | 90.00 | 90.00 | 120.00 | -1378.399 eV | 1.11% | Download CIF |
| GAFF+MACE-OFF | P32 (145) | 13.384 | 13.384 | 13.679 | 90.00 | 90.00 | 120.00 | -146858.250 kJ/mol | 0.30% | Download CIF |
| GAFF+UMA | P32 (145) | 13.494 | 13.494 | 13.805 | 90.00 | 90.00 | 120.00 | -1373.680 eV | 0.27% | 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.