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) | 10.426 | 10.038 | 16.112 | 90.00 | 130.28 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.520 | 9.999 | 15.191 | 90.00 | 129.20 | 90.00 | -846.633 eV | 1.27% | Download CIF |
| MACE-OFF | P21/c (14) | 10.202 | 9.933 | 15.619 | 90.00 | 129.88 | 90.00 | -119428.677 kJ/mol | 1.08% | Download CIF |
| UMA Best | P21/c (14) | 10.387 | 9.997 | 16.031 | 90.00 | 130.16 | 90.00 | -841.839 eV | 0.23% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.468 | 10.071 | 15.390 | 90.00 | 129.89 | 90.00 | -846.591 eV | 0.91% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.384 | 9.949 | 15.598 | 90.00 | 130.71 | 90.00 | -119428.707 kJ/mol | 0.78% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.397 | 10.147 | 15.933 | 90.00 | 130.51 | 90.00 | -841.516 eV | 0.43% | 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.