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) | 13.409 | 15.287 | 21.021 | 90.00 | 101.44 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.204 | 15.312 | 21.054 | 90.00 | 101.41 | 90.00 | -2819.219 eV | 0.31% | Download CIF |
| MACE-OFF | P21/c (14) | 13.229 | 15.141 | 20.874 | 90.00 | 102.34 | 90.00 | -280235.408 kJ/mol | 0.58% | Download CIF |
| UMA Best | P21/c (14) | 13.398 | 15.297 | 21.020 | 90.00 | 101.64 | 90.00 | -2807.589 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.155 | 15.376 | 21.046 | 90.00 | 102.34 | 90.00 | -2820.141 eV | 0.52% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.340 | 14.850 | 20.713 | 90.00 | 102.87 | 90.00 | -280235.837 kJ/mol | 0.94% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.538 | 15.222 | 20.999 | 90.00 | 102.64 | 90.00 | -2807.576 eV | 0.36% | 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.