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 | Pna21 (33) | 11.197 | 19.214 | 7.103 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 11.191 | 19.324 | 7.093 | 90.00 | 90.00 | 90.00 | -1047.970 eV | 0.13% | Download CIF |
| MACE-OFF | Pna21 (33) | 11.069 | 19.171 | 6.883 | 90.00 | 90.00 | 90.00 | -118578.876 kJ/mol | 0.74% | Download CIF |
| UMA Best | Pna21 (33) | 11.209 | 19.267 | 7.109 | 90.00 | 90.00 | 90.00 | -1043.572 eV | 0.08% | Download CIF |
| GAFF+MACE | Pna21 (33) | 11.213 | 19.277 | 7.046 | 90.00 | 90.00 | 90.00 | -1047.903 eV | 0.21% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 11.079 | 19.170 | 6.852 | 90.00 | 90.00 | 90.00 | -118578.916 kJ/mol | 0.80% | Download CIF |
| GAFF+UMA | Pna21 (33) | 11.315 | 19.218 | 7.054 | 90.00 | 90.00 | 90.00 | -1043.508 eV | 0.29% | 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.