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) | 5.795 | 15.447 | 22.304 | 90.00 | 101.19 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.765 | 15.390 | 22.166 | 90.00 | 100.99 | 90.00 | -1329.403 eV | 0.27% | Download CIF |
| MACE-OFF | P21/c (14) | 5.728 | 15.354 | 22.052 | 90.00 | 102.28 | 90.00 | -162777.470 kJ/mol | 0.58% | Download CIF |
| UMA Best | P21/c (14) | 5.807 | 15.492 | 22.362 | 90.00 | 101.17 | 90.00 | -1328.799 eV | 0.13% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.127 | 14.932 | 21.406 | 90.00 | 102.02 | 90.00 | -1328.737 eV | 2.26% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.899 | 15.197 | 21.931 | 90.00 | 103.52 | 90.00 | -162777.221 kJ/mol | 1.06% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.956 | 15.293 | 22.535 | 90.00 | 101.61 | 90.00 | -1328.422 eV | 0.84% | 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.