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) | 10.281 | 7.494 | 11.324 | 90.00 | 114.59 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.416 | 6.990 | 11.312 | 90.00 | 110.12 | 90.00 | -469.727 eV | 1.77% | Download CIF |
| MACE-OFF Best | P21/c (14) | 10.294 | 7.535 | 11.103 | 90.00 | 115.50 | 90.00 | -91160.737 kJ/mol | 0.52% | Download CIF |
| UMA | P21/c (14) | 10.407 | 7.607 | 11.350 | 90.00 | 114.26 | 90.00 | -469.798 eV | 0.52% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.219 | 6.593 | 11.133 | 90.00 | 110.69 | 90.00 | -469.831 eV | 4.17% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 11.443 | 6.569 | 12.031 | 90.00 | 117.16 | 90.00 | -91160.259 kJ/mol | 5.22% | Download CIF |
| GAFF+UMA | P21 (4) | 11.587 | 6.765 | 11.933 | 90.00 | 116.78 | 90.00 | -469.603 eV | 4.84% | 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.