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) | 8.350 | 8.938 | 14.879 | 90.00 | 112.57 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.294 | 8.717 | 14.861 | 90.00 | 114.29 | 90.00 | -716.935 eV | 0.70% | Download CIF |
| MACE-OFF | P21/c (14) | 8.270 | 8.913 | 14.617 | 90.00 | 114.64 | 90.00 | -98236.461 kJ/mol | 0.69% | Download CIF |
| UMA Best | P21/c (14) | 8.360 | 8.942 | 14.904 | 90.00 | 112.66 | 90.00 | -714.935 eV | 0.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.218 | 8.740 | 14.939 | 90.00 | 114.63 | 90.00 | -716.933 eV | 0.89% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.282 | 9.003 | 14.455 | 90.00 | 114.23 | 90.00 | -98236.472 kJ/mol | 0.88% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.231 | 9.090 | 15.011 | 90.00 | 113.01 | 90.00 | -714.834 eV | 0.71% | 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.