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) | 9.289 | 18.901 | 21.003 | 90.00 | 98.92 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.289 | 18.911 | 21.011 | 90.00 | 98.91 | 90.00 | -2523.512 eV | 0.02% | Download CIF |
| MACE-OFF | P21/c (14) | 9.079 | 18.681 | 20.892 | 90.00 | 98.15 | 90.00 | -275241.678 kJ/mol | 0.73% | Download CIF |
| UMA Best | P21/c (14) | 9.292 | 18.904 | 21.011 | 90.00 | 98.91 | 90.00 | -2518.166 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.145 | 19.305 | 20.474 | 90.00 | 96.26 | 90.00 | -2523.274 eV | 1.28% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.087 | 18.941 | 20.384 | 90.00 | 96.21 | 90.00 | -275241.610 kJ/mol | 1.14% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.328 | 19.143 | 20.590 | 90.00 | 97.33 | 90.00 | -2517.870 eV | 0.76% | 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.