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) | 8.057 | 13.448 | 14.849 | 90.00 | 94.05 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.093 | 12.819 | 15.390 | 90.00 | 93.24 | 90.00 | -1132.946 eV | 1.54% | Download CIF |
| MACE-OFF | P21/c (14) | 7.948 | 13.113 | 14.528 | 90.00 | 93.07 | 90.00 | -110346.506 kJ/mol | 1.09% | Download CIF |
| UMA Best | P21/c (14) | 8.067 | 13.451 | 14.865 | 90.00 | 94.04 | 90.00 | -1132.983 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.931 | 12.627 | 16.173 | 90.00 | 93.31 | 90.00 | -1132.803 eV | 2.83% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.798 | 13.114 | 14.953 | 90.00 | 92.09 | 90.00 | -110346.316 kJ/mol | 1.25% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.904 | 13.290 | 15.569 | 90.00 | 93.40 | 90.00 | -1132.836 eV | 1.38% | 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.