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) | 5.413 | 5.148 | 24.674 | 90.00 | 96.74 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.427 | 5.184 | 24.430 | 90.00 | 95.85 | 90.00 | -464.692 eV | 0.41% | Download CIF |
| MACE-OFF Best | P21/c (14) | 5.409 | 5.128 | 24.660 | 90.00 | 97.43 | 90.00 | -68115.452 kJ/mol | 0.15% | Download CIF |
| UMA | P21/c (14) | 5.372 | 5.136 | 24.589 | 90.00 | 96.85 | 90.00 | -463.067 eV | 0.23% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.410 | 5.379 | 23.719 | 90.00 | 95.80 | 90.00 | -464.705 eV | 1.49% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.340 | 5.186 | 24.670 | 90.00 | 99.70 | 90.00 | -68115.464 kJ/mol | 0.63% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.248 | 5.305 | 24.404 | 90.00 | 98.51 | 90.00 | -463.074 eV | 1.36% | 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.