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) | 9.508 | 11.489 | 9.265 | 90.00 | 104.84 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.566 | 11.502 | 9.308 | 90.00 | 103.62 | 90.00 | -716.614 eV | 0.31% | Download CIF |
| MACE-OFF | P21/c (14) | 9.259 | 11.184 | 9.053 | 90.00 | 105.05 | 90.00 | -64945.182 kJ/mol | 1.28% | Download CIF |
| UMA Best | P21/c (14) | 9.513 | 11.493 | 9.268 | 90.00 | 104.83 | 90.00 | -712.988 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.055 | 9.924 | 10.975 | 90.00 | 110.13 | 90.00 | -716.212 eV | 6.80% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.619 | 9.903 | 10.245 | 90.00 | 108.93 | 90.00 | -64944.363 kJ/mol | 4.64% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.901 | 10.176 | 10.546 | 90.00 | 108.94 | 90.00 | -712.282 eV | 5.28% | 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.