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) | 16.193 | 7.252 | 19.493 | 90.00 | 98.30 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.474 | 7.282 | 19.201 | 90.00 | 98.56 | 90.00 | -1518.694 eV | 1.08% | Download CIF |
| MACE-OFF | P21/c (14) | 15.965 | 7.047 | 19.407 | 90.00 | 97.31 | 90.00 | -160215.522 kJ/mol | 0.87% | Download CIF |
| UMA Best | P21/c (14) | 16.198 | 7.253 | 19.504 | 90.00 | 98.27 | 90.00 | -1512.086 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.198 | 7.300 | 18.613 | 90.00 | 98.49 | 90.00 | -1519.018 eV | 1.91% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.401 | 7.106 | 18.969 | 90.00 | 99.64 | 90.00 | -160215.963 kJ/mol | 1.72% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.583 | 7.414 | 19.286 | 90.00 | 99.31 | 90.00 | -1512.113 eV | 1.27% | 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.