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) | 25.134 | 12.377 | 13.416 | 90.00 | 119.44 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 24.616 | 11.818 | 13.536 | 90.00 | 119.87 | 90.00 | -2245.032 eV | 1.29% | Download CIF |
| MACE-OFF | C2/c (15) | 24.895 | 12.177 | 13.273 | 90.00 | 119.14 | 90.00 | -252086.398 kJ/mol | 0.63% | Download CIF |
| UMA Best | C2/c (15) | 25.124 | 12.349 | 13.359 | 90.00 | 119.43 | 90.00 | -2227.263 eV | 0.12% | Download CIF |
| GAFF+MACE | C2/c (15) | 24.461 | 11.627 | 13.432 | 90.00 | 118.61 | 90.00 | -2245.178 eV | 1.55% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 24.534 | 11.858 | 13.095 | 90.00 | 116.87 | 90.00 | -252086.636 kJ/mol | 1.73% | Download CIF |
| GAFF+UMA | C2/c (15) | 24.735 | 12.071 | 13.141 | 90.00 | 117.09 | 90.00 | -2227.063 eV | 1.24% | 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.