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 | P21212 (18) | 10.939 | 14.660 | 5.753 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P21212 (18) | 10.693 | 14.531 | 5.528 | 90.00 | 90.00 | 90.00 | -591.813 eV | 1.17% | Download CIF |
| MACE-OFF | P21212 (18) | 11.075 | 14.261 | 5.770 | 90.00 | 90.00 | 90.00 | -102872.823 kJ/mol | 0.71% | Download CIF |
| UMA Best | P21212 (18) | 10.983 | 14.756 | 5.817 | 90.00 | 90.00 | 90.00 | -588.515 eV | 0.36% | Download CIF |
| GAFF+MACE | P21212 (18) | 10.718 | 14.418 | 5.526 | 90.00 | 90.00 | 90.00 | -591.768 eV | 1.27% | Download CIF |
| GAFF+MACE-OFF | P21212 (18) | 10.883 | 14.005 | 5.824 | 90.00 | 90.00 | 90.00 | -102872.788 kJ/mol | 1.03% | Download CIF |
| GAFF+UMA | P21212 (18) | 10.935 | 14.420 | 5.948 | 90.00 | 90.00 | 90.00 | -588.465 eV | 0.84% | 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.