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) | 8.324 | 17.781 | 13.690 | 90.00 | 112.40 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.203 | 18.120 | 13.276 | 90.00 | 109.37 | 90.00 | -1292.021 eV | 1.34% | Download CIF |
| MACE-OFF | P21/c (14) | 8.095 | 17.330 | 13.308 | 90.00 | 112.87 | 90.00 | -130869.078 kJ/mol | 1.39% | Download CIF |
| UMA Best | P21/c (14) | 8.327 | 17.787 | 13.693 | 90.00 | 112.40 | 90.00 | -1286.302 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.187 | 17.318 | 13.207 | 90.00 | 108.30 | 90.00 | -1291.930 eV | 1.68% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.145 | 16.822 | 13.122 | 90.00 | 110.46 | 90.00 | -130869.407 kJ/mol | 2.13% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.413 | 17.058 | 13.720 | 90.00 | 111.56 | 90.00 | -1286.145 eV | 0.97% | 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.