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) | 9.959 | 7.148 | 19.758 | 90.00 | 92.28 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.860 | 7.237 | 19.091 | 90.00 | 92.05 | 90.00 | -940.522 eV | 0.96% | Download CIF |
| MACE-OFF | P21/c (14) | 9.764 | 6.889 | 19.682 | 90.00 | 92.42 | 90.00 | -125434.277 kJ/mol | 1.01% | Download CIF |
| UMA Best | P21/c (14) | 9.962 | 7.148 | 19.763 | 90.00 | 92.27 | 90.00 | -936.505 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.769 | 7.268 | 19.108 | 90.00 | 94.68 | 90.00 | -940.539 eV | 1.37% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.775 | 6.841 | 19.735 | 90.00 | 94.72 | 90.00 | -125434.221 kJ/mol | 1.27% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.825 | 7.105 | 19.765 | 90.00 | 94.40 | 90.00 | -936.402 eV | 0.53% | 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.