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 | C2/c (15) | 23.460 | 6.450 | 19.405 | 90.00 | 122.89 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 22.876 | 6.368 | 19.125 | 90.00 | 123.67 | 90.00 | -1616.288 eV | 0.94% | Download CIF |
| MACE-OFF | C2/c (15) | 22.641 | 6.340 | 19.176 | 90.00 | 123.05 | 90.00 | -202323.415 kJ/mol | 1.08% | Download CIF |
| UMA Best | C2/c (15) | 23.497 | 6.512 | 19.424 | 90.00 | 122.84 | 90.00 | -1614.834 eV | 0.21% | Download CIF |
| GAFF+MACE | C2/c (15) | 22.547 | 6.452 | 19.145 | 90.00 | 123.71 | 90.00 | -1616.292 eV | 0.95% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 22.390 | 6.404 | 19.211 | 90.00 | 122.93 | 90.00 | -202323.415 kJ/mol | 1.05% | Download CIF |
| GAFF+UMA | C2/c (15) | 22.159 | 6.715 | 19.490 | 90.00 | 121.37 | 90.00 | -1614.527 eV | 1.82% | 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.