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) | 18.260 | 9.888 | 17.660 | 90.00 | 119.40 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 17.724 | 9.706 | 17.475 | 90.00 | 119.52 | 90.00 | -1688.945 eV | 0.98% | Download CIF |
| MACE-OFF | C2/c (15) | 16.100 | 10.155 | 15.035 | 90.00 | 102.19 | 90.00 | -205443.079 kJ/mol | 6.49% | Download CIF |
| UMA Best | C2/c (15) | 18.259 | 9.887 | 17.660 | 90.00 | 119.40 | 90.00 | -1682.155 eV | 0.00% | Download CIF |
| GAFF+MACE | C2/c (15) | 17.684 | 9.737 | 17.255 | 90.00 | 118.75 | 90.00 | -1690.074 eV | 1.22% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 18.332 | 9.506 | 17.366 | 90.00 | 119.77 | 90.00 | -207161.165 kJ/mol | 1.02% | Download CIF |
| GAFF+UMA | C2/c (15) | 18.430 | 9.669 | 17.730 | 90.00 | 118.98 | 90.00 | -1681.927 eV | 0.63% | 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.