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) | 17.589 | 17.589 | 6.122 | 90.00 | 90.00 | 120.00 | - | - | Download CIF |
| MACE | P32 (145) | 17.195 | 17.195 | 6.029 | 90.00 | 90.00 | 120.00 | -1081.140 eV | 1.00% | Download CIF |
| MACE-OFF | P32 (145) | 17.132 | 17.132 | 5.931 | 90.00 | 90.00 | 120.00 | -118684.473 kJ/mol | 1.39% | Download CIF |
| UMA Best | P32 (145) | 17.568 | 17.568 | 6.070 | 90.00 | 90.00 | 120.00 | -1074.980 eV | 0.18% | Download CIF |
| GAFF+MACE | P32 (145) | 17.229 | 17.229 | 6.016 | 90.00 | 90.00 | 120.00 | -1081.114 eV | 0.97% | Download CIF |
| GAFF+MACE-OFF | P32 (145) | 17.197 | 17.197 | 5.892 | 90.00 | 90.00 | 120.00 | -118684.447 kJ/mol | 1.37% | Download CIF |
| GAFF+UMA | P32 (145) | 17.555 | 17.555 | 6.012 | 90.00 | 90.00 | 120.00 | -1074.981 eV | 0.36% | 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.