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/c (14) | 10.212 | 18.416 | 13.746 | 90.00 | 116.64 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.148 | 18.219 | 13.811 | 90.00 | 117.58 | 90.00 | -1600.855 eV | 0.45% | Download CIF |
| MACE-OFF | P21/c (14) | 9.979 | 18.118 | 13.306 | 90.00 | 115.09 | 90.00 | -180751.688 kJ/mol | 1.33% | Download CIF |
| UMA Best | P21/c (14) | 10.217 | 18.421 | 13.750 | 90.00 | 116.64 | 90.00 | -1597.402 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.226 | 18.193 | 13.852 | 90.00 | 119.21 | 90.00 | -1600.922 eV | 0.59% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.057 | 18.026 | 13.379 | 90.00 | 114.51 | 90.00 | -180751.580 kJ/mol | 1.25% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.243 | 18.413 | 13.721 | 90.00 | 115.85 | 90.00 | -1597.247 eV | 0.16% | 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.