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) | 8.989 | 23.606 | 10.905 | 90.00 | 113.83 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.826 | 23.257 | 10.853 | 90.00 | 116.00 | 90.00 | -1387.720 eV | 0.83% | Download CIF |
| MACE-OFF | P21/c (14) | 8.665 | 23.133 | 10.686 | 90.00 | 114.32 | 90.00 | -149754.344 kJ/mol | 1.31% | Download CIF |
| UMA Best | P21/c (14) | 8.954 | 23.560 | 10.893 | 90.00 | 113.75 | 90.00 | -1383.967 eV | 0.12% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.869 | 22.786 | 10.900 | 90.00 | 115.93 | 90.00 | -1387.654 eV | 1.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.708 | 22.855 | 10.715 | 90.00 | 114.52 | 90.00 | -149754.329 kJ/mol | 1.40% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.000 | 22.849 | 10.944 | 90.00 | 114.34 | 90.00 | -1383.828 eV | 0.66% | 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.