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) | 11.758 | 8.786 | 15.747 | 90.00 | 123.06 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.390 | 9.192 | 16.229 | 90.00 | 121.13 | 90.00 | -884.342 eV | 3.40% | Download CIF |
| MACE-OFF | P21/c (14) | 11.455 | 8.721 | 15.605 | 90.00 | 123.67 | 90.00 | -121298.467 kJ/mol | 0.76% | Download CIF |
| UMA Best | P21/c (14) | 11.761 | 8.789 | 15.754 | 90.00 | 123.07 | 90.00 | -880.236 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.788 | 9.064 | 16.242 | 90.00 | 122.41 | 90.00 | -884.170 eV | 2.49% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.962 | 8.834 | 16.094 | 90.00 | 124.27 | 90.00 | -121298.377 kJ/mol | 1.70% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.200 | 8.929 | 16.276 | 90.00 | 123.13 | 90.00 | -880.089 eV | 1.63% | 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.