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) | 12.100 | 20.022 | 18.835 | 90.00 | 122.44 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.858 | 19.362 | 18.191 | 90.00 | 122.12 | 90.00 | -2395.760 eV | 1.48% | Download CIF |
| MACE-OFF | P21/c (14) | 11.521 | 20.046 | 18.277 | 90.00 | 121.19 | 90.00 | -245730.013 kJ/mol | 1.43% | Download CIF |
| UMA Best | P21/c (14) | 12.059 | 20.051 | 18.842 | 90.00 | 122.54 | 90.00 | -2388.942 eV | 0.10% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.704 | 19.379 | 18.073 | 90.00 | 121.64 | 90.00 | -2395.863 eV | 1.83% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.377 | 19.693 | 18.151 | 90.00 | 121.11 | 90.00 | -245730.388 kJ/mol | 2.00% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.563 | 19.807 | 18.531 | 90.00 | 121.71 | 90.00 | -2388.890 eV | 1.25% | 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.