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 | Iba2 (45) | 11.524 | 12.259 | 11.292 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Iba2 (45) | 11.139 | 13.135 | 11.011 | 90.00 | 90.00 | 90.00 | -916.668 eV | 2.16% | Download CIF |
| MACE-OFF | Iba2 (45) | 11.137 | 12.181 | 11.407 | 90.00 | 90.00 | 90.00 | -191369.940 kJ/mol | 0.84% | Download CIF |
| UMA Best | Iba2 (45) | 11.748 | 12.416 | 11.379 | 90.00 | 90.00 | 90.00 | -911.719 eV | 0.66% | Download CIF |
| GAFF+MACE | Iba2 (45) | 11.146 | 13.136 | 11.021 | 90.00 | 90.00 | 90.00 | -916.666 eV | 2.14% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 15.430 | 11.349 | 11.160 | 90.00 | 129.16 | 90.00 | -191369.775 kJ/mol | 10.71% | Download CIF |
| GAFF+UMA | Cc (9) | 16.145 | 11.856 | 11.397 | 90.00 | 129.98 | 90.00 | -911.713 eV | 11.09% | 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.