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) | 10.336 | 12.585 | 12.384 | 90.00 | 100.50 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.655 | 13.169 | 12.108 | 90.00 | 99.87 | 90.00 | -1038.145 eV | 2.30% | Download CIF |
| MACE-OFF | P21/c (14) | 10.043 | 12.365 | 12.056 | 90.00 | 99.78 | 90.00 | -105931.816 kJ/mol | 1.27% | Download CIF |
| UMA Best | P21/c (14) | 10.334 | 12.588 | 12.377 | 90.00 | 100.45 | 90.00 | -1033.624 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.038 | 12.884 | 11.987 | 90.00 | 99.39 | 90.00 | -1037.917 eV | 1.51% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.500 | 12.146 | 11.907 | 90.00 | 101.24 | 90.00 | -105931.654 kJ/mol | 1.56% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.538 | 12.405 | 12.045 | 90.00 | 101.19 | 90.00 | -1033.420 eV | 1.08% | 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.