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) | 9.962 | 5.933 | 19.991 | 90.00 | 109.33 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 9.962 | 5.933 | 19.991 | 90.00 | 109.33 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 9.342 | 6.127 | 19.930 | 90.00 | 109.40 | 90.00 | -138260.873 kJ/mol | 1.64% | Download CIF |
| UMA | P21/c (14) | 10.200 | 6.043 | 20.389 | 90.00 | 109.32 | 90.00 | -659.120 eV | 1.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.962 | 5.933 | 19.991 | 90.00 | 109.33 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.934 | 6.015 | 19.621 | 90.00 | 107.75 | 90.00 | -138260.006 kJ/mol | 0.73% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.521 | 6.283 | 19.188 | 90.00 | 109.14 | 90.00 | -658.424 eV | 2.61% | 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.