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 | P21/c (14) | 5.068 | 12.886 | 19.123 | 90.00 | 91.62 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 5.029 | 12.627 | 19.103 | 90.00 | 92.74 | 90.00 | -821.396 eV | 0.59% | Download CIF |
| MACE-OFF | P21/c (14) | 5.090 | 12.597 | 18.093 | 90.00 | 90.15 | 90.00 | -103040.547 kJ/mol | 1.48% | Download CIF |
| UMA | P21/c (14) | 5.034 | 12.887 | 18.627 | 90.00 | 90.38 | 90.00 | -820.897 eV | 0.66% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.098 | 12.594 | 18.510 | 90.00 | 91.70 | 90.00 | -821.400 eV | 1.02% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.128 | 12.694 | 17.886 | 90.00 | 90.45 | 90.00 | -103040.498 kJ/mol | 1.63% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.100 | 12.823 | 18.397 | 90.00 | 90.16 | 90.00 | -820.843 eV | 0.96% | 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.