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) | 10.165 | 9.834 | 11.530 | 90.00 | 97.48 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.299 | 10.013 | 11.449 | 90.00 | 100.10 | 90.00 | -676.840 eV | 0.88% | Download CIF |
| MACE-OFF Best | P21/c (14) | 10.280 | 9.819 | 11.655 | 90.00 | 97.46 | 90.00 | -136510.141 kJ/mol | 0.40% | Download CIF |
| UMA | P21/c (14) | 10.319 | 10.034 | 11.708 | 90.00 | 97.89 | 90.00 | -673.976 eV | 0.88% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.396 | 10.036 | 11.363 | 90.00 | 101.16 | 90.00 | -676.838 eV | 1.30% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.043 | 9.702 | 11.643 | 90.00 | 96.06 | 90.00 | -136510.021 kJ/mol | 0.72% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.209 | 9.973 | 12.469 | 90.00 | 97.48 | 90.00 | -673.719 eV | 1.67% | 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.