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) | 19.352 | 6.328 | 16.090 | 90.00 | 111.97 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 19.035 | 6.226 | 15.855 | 90.00 | 112.09 | 90.00 | -1228.362 eV | 0.79% | Download CIF |
| MACE-OFF | P21/c (14) | 19.202 | 6.287 | 15.980 | 90.00 | 112.15 | 90.00 | -149019.586 kJ/mol | 0.37% | Download CIF |
| UMA Best | P21/c (14) | 19.374 | 6.339 | 16.103 | 90.00 | 112.01 | 90.00 | -1224.137 eV | 0.07% | Download CIF |
| GAFF+MACE | P21/c (14) | 18.454 | 6.212 | 15.930 | 90.00 | 110.22 | 90.00 | -1228.435 eV | 1.41% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 18.834 | 6.218 | 15.950 | 90.00 | 110.80 | 90.00 | -149019.614 kJ/mol | 0.99% | Download CIF |
| GAFF+UMA | P21/c (14) | 19.099 | 6.388 | 16.245 | 90.00 | 111.19 | 90.00 | -1223.953 eV | 0.61% | 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.