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 (4) | 6.315 | 7.542 | 13.277 | 90.00 | 90.40 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.221 | 7.181 | 13.102 | 90.00 | 92.42 | 90.00 | -448.886 eV | 1.45% | Download CIF |
| MACE-OFF | P21 (4) | 6.230 | 7.265 | 13.175 | 90.00 | 90.97 | 90.00 | -53009.875 kJ/mol | 1.02% | Download CIF |
| UMA Best | P21 (4) | 6.319 | 7.543 | 13.287 | 90.00 | 90.39 | 90.00 | -445.759 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 6.294 | 6.940 | 13.343 | 90.00 | 90.51 | 90.00 | -448.886 eV | 1.48% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.339 | 7.062 | 13.201 | 90.00 | 91.32 | 90.00 | -53009.886 kJ/mol | 1.31% | Download CIF |
| GAFF+UMA | P21 (4) | 6.386 | 7.096 | 13.642 | 90.00 | 90.24 | 90.00 | -445.660 eV | 1.64% | 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.