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) | 10.409 | 16.274 | 12.299 | 90.00 | 101.26 | 90.00 | - | - | Download CIF |
| MACE Best | P21 (4) | 10.388 | 16.172 | 12.249 | 90.00 | 100.63 | 90.00 | -1369.142 eV | 0.26% | Download CIF |
| MACE-OFF | P21 (4) | 9.990 | 15.907 | 12.049 | 90.00 | 101.27 | 90.00 | -133081.443 kJ/mol | 1.39% | Download CIF |
| UMA | P21 (4) | 10.351 | 16.087 | 12.304 | 90.00 | 101.72 | 90.00 | -1361.533 eV | 0.33% | Download CIF |
| GAFF+MACE | P21 (4) | 10.123 | 16.704 | 11.938 | 90.00 | 97.03 | 90.00 | -1368.400 eV | 1.78% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.744 | 16.936 | 11.847 | 90.00 | 98.98 | 90.00 | -133080.621 kJ/mol | 2.57% | Download CIF |
| GAFF+UMA | P21 (4) | 10.092 | 16.993 | 11.988 | 90.00 | 98.53 | 90.00 | -1360.960 eV | 1.92% | 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.