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) | 4.317 | 16.087 | 9.499 | 90.00 | 110.75 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.292 | 15.881 | 9.501 | 90.00 | 112.00 | 90.00 | -410.270 eV | 0.43% | Download CIF |
| MACE-OFF | P21/c (14) | 3.968 | 15.935 | 9.611 | 90.00 | 109.66 | 90.00 | -53211.415 kJ/mol | 1.80% | Download CIF |
| UMA Best | P21/c (14) | 4.319 | 16.112 | 9.509 | 90.00 | 110.74 | 90.00 | -409.058 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.293 | 15.553 | 9.982 | 90.00 | 115.19 | 90.00 | -410.159 eV | 1.91% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.548 | 14.947 | 9.656 | 90.00 | 112.81 | 90.00 | -53211.101 kJ/mol | 2.54% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.404 | 15.587 | 10.108 | 90.00 | 114.54 | 90.00 | -408.966 eV | 2.27% | 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.