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) | 7.167 | 8.418 | 13.187 | 90.00 | 118.81 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.393 | 8.201 | 12.604 | 90.00 | 117.66 | 90.00 | -462.562 eV | 1.80% | Download CIF |
| MACE-OFF Best | P21/c (14) | 7.148 | 8.353 | 13.140 | 90.00 | 118.71 | 90.00 | -68112.675 kJ/mol | 0.24% | Download CIF |
| UMA | P21/c (14) | 7.139 | 8.355 | 13.133 | 90.00 | 119.06 | 90.00 | -460.543 eV | 0.28% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.529 | 8.183 | 12.587 | 90.00 | 118.21 | 90.00 | -462.571 eV | 2.12% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.856 | 8.315 | 12.706 | 90.00 | 113.29 | 90.00 | -68112.664 kJ/mol | 2.05% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.348 | 8.375 | 13.074 | 90.00 | 121.92 | 90.00 | -460.555 eV | 0.94% | 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.