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 | Pbcn (60) | 17.953 | 15.206 | 14.299 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbcn (60) | 17.856 | 15.124 | 13.727 | 90.00 | 90.00 | 90.00 | -2642.611 eV | 0.85% | Download CIF |
| MACE-OFF | Pbcn (60) | 17.670 | 15.017 | 14.140 | 90.00 | 90.00 | 90.00 | -283264.322 kJ/mol | 0.65% | Download CIF |
| UMA Best | Pbcn (60) | 17.941 | 15.191 | 14.124 | 90.00 | 90.00 | 90.00 | -2632.436 eV | 0.23% | Download CIF |
| GAFF+MACE | Pbcn (60) | 17.796 | 15.036 | 13.720 | 90.00 | 90.00 | 90.00 | -2642.523 eV | 1.01% | Download CIF |
| GAFF+MACE-OFF | Pbcn (60) | 17.428 | 14.921 | 14.156 | 90.00 | 90.00 | 90.00 | -283264.473 kJ/mol | 0.97% | Download CIF |
| GAFF+UMA | Pbcn (60) | 17.862 | 15.200 | 14.161 | 90.00 | 90.00 | 90.00 | -2632.295 eV | 0.25% | 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.