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) | 9.855 | 13.243 | 13.890 | 90.00 | 101.25 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.837 | 13.225 | 13.886 | 90.00 | 101.24 | 90.00 | -1247.513 eV | 0.06% | Download CIF |
| MACE-OFF | P21 (4) | 9.611 | 12.943 | 13.802 | 90.00 | 102.17 | 90.00 | -122514.385 kJ/mol | 0.98% | Download CIF |
| UMA Best | P21 (4) | 9.857 | 13.245 | 13.896 | 90.00 | 101.26 | 90.00 | -1241.763 eV | 0.01% | Download CIF |
| GAFF+MACE | P21 (4) | 9.749 | 13.150 | 13.933 | 90.00 | 100.67 | 90.00 | -1247.446 eV | 0.40% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.588 | 12.902 | 13.819 | 90.00 | 101.43 | 90.00 | -122514.364 kJ/mol | 0.98% | Download CIF |
| GAFF+UMA | P21 (4) | 9.818 | 13.100 | 14.041 | 90.00 | 100.63 | 90.00 | -1241.681 eV | 0.48% | 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.