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) | 12.767 | 5.372 | 19.887 | 90.00 | 104.14 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 12.685 | 5.399 | 19.868 | 90.00 | 105.76 | 90.00 | -870.553 eV | 0.36% | Download CIF |
| MACE-OFF | P21/c (14) | 12.497 | 5.228 | 19.809 | 90.00 | 103.37 | 90.00 | -101422.586 kJ/mol | 0.93% | Download CIF |
| UMA | P21/c (14) | 12.875 | 5.266 | 19.941 | 90.00 | 104.57 | 90.00 | -868.697 eV | 0.56% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.495 | 5.420 | 19.946 | 90.00 | 107.20 | 90.00 | -870.605 eV | 0.84% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.107 | 5.244 | 19.645 | 90.00 | 101.58 | 90.00 | -101422.663 kJ/mol | 1.70% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.394 | 5.387 | 19.780 | 90.00 | 103.61 | 90.00 | -868.507 eV | 0.67% | 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.