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) | 6.787 | 12.178 | 17.951 | 90.00 | 102.93 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.390 | 11.764 | 17.947 | 90.00 | 103.01 | 90.00 | -1017.371 eV | 2.06% | Download CIF |
| MACE-OFF | P21/c (14) | 6.960 | 11.825 | 17.571 | 90.00 | 102.98 | 90.00 | -127958.660 kJ/mol | 1.27% | Download CIF |
| UMA Best | P21/c (14) | 6.816 | 12.158 | 17.975 | 90.00 | 102.94 | 90.00 | -1014.400 eV | 0.12% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.733 | 11.845 | 16.486 | 90.00 | 94.61 | 90.00 | -1017.305 eV | 4.91% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.152 | 11.919 | 16.847 | 90.00 | 98.22 | 90.00 | -127958.444 kJ/mol | 2.71% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.242 | 11.996 | 16.941 | 90.00 | 98.05 | 90.00 | -1014.102 eV | 2.75% | 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.