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) | 10.785 | 7.420 | 15.965 | 90.00 | 112.87 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.400 | 7.249 | 15.443 | 90.00 | 111.72 | 90.00 | -753.649 eV | 1.63% | Download CIF |
| MACE-OFF | P21/c (14) | 10.522 | 7.182 | 15.765 | 90.00 | 113.81 | 90.00 | -101500.112 kJ/mol | 1.24% | Download CIF |
| UMA Best | P21/c (14) | 10.772 | 7.405 | 15.926 | 90.00 | 112.87 | 90.00 | -751.363 eV | 0.09% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.424 | 7.239 | 15.317 | 90.00 | 112.41 | 90.00 | -753.888 eV | 1.68% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.610 | 7.226 | 15.810 | 90.00 | 113.55 | 90.00 | -101499.858 kJ/mol | 0.93% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.724 | 7.449 | 15.874 | 90.00 | 113.82 | 90.00 | -751.261 eV | 0.34% | 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.