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) | 9.010 | 11.019 | 18.008 | 90.00 | 101.28 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.014 | 10.710 | 17.231 | 90.00 | 95.37 | 90.00 | -1191.389 eV | 1.74% | Download CIF |
| MACE-OFF | P21/c (14) | 8.909 | 10.808 | 17.426 | 90.00 | 102.99 | 90.00 | -137087.640 kJ/mol | 1.20% | Download CIF |
| UMA Best | P21/c (14) | 8.979 | 10.975 | 17.960 | 90.00 | 101.24 | 90.00 | -1188.095 eV | 0.17% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.993 | 10.722 | 17.267 | 90.00 | 94.92 | 90.00 | -1191.386 eV | 1.76% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.874 | 10.855 | 17.626 | 90.00 | 102.47 | 90.00 | -137087.416 kJ/mol | 0.96% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.926 | 10.981 | 17.921 | 90.00 | 101.35 | 90.00 | -1187.958 eV | 0.30% | 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.