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 (4) | 8.231 | 23.912 | 11.390 | 90.00 | 107.19 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.874 | 24.252 | 11.133 | 90.00 | 107.94 | 90.00 | -1410.329 eV | 1.40% | Download CIF |
| MACE-OFF | P21 (4) | 8.226 | 23.203 | 10.898 | 90.00 | 109.26 | 90.00 | -148188.080 kJ/mol | 1.42% | Download CIF |
| UMA Best | P21 (4) | 8.233 | 23.918 | 11.392 | 90.00 | 107.20 | 90.00 | -1406.749 eV | 0.01% | Download CIF |
| GAFF+MACE | P21 (4) | 8.056 | 24.087 | 11.044 | 90.00 | 108.88 | 90.00 | -1410.161 eV | 1.14% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.296 | 23.340 | 10.908 | 90.00 | 110.07 | 90.00 | -148187.990 kJ/mol | 1.50% | Download CIF |
| GAFF+UMA | P21 (4) | 8.221 | 23.759 | 11.171 | 90.00 | 108.75 | 90.00 | -1406.725 eV | 0.59% | 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.