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) | 9.620 | 15.672 | 18.278 | 90.00 | 100.98 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.474 | 15.707 | 18.051 | 90.00 | 102.51 | 90.00 | -1863.253 eV | 0.64% | Download CIF |
| MACE-OFF | P21/c (14) | 9.514 | 15.272 | 17.912 | 90.00 | 100.63 | 90.00 | -197735.987 kJ/mol | 0.97% | Download CIF |
| UMA Best | P21/c (14) | 9.622 | 15.675 | 18.280 | 90.00 | 100.98 | 90.00 | -1857.119 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.560 | 15.457 | 18.388 | 90.00 | 102.62 | 90.00 | -1863.122 eV | 0.58% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.501 | 15.041 | 18.183 | 90.00 | 99.90 | 90.00 | -197735.931 kJ/mol | 1.06% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.736 | 15.352 | 18.426 | 90.00 | 101.29 | 90.00 | -1856.754 eV | 0.70% | 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.