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) | 7.088 | 7.116 | 24.935 | 90.00 | 95.03 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.982 | 7.096 | 24.566 | 90.00 | 96.08 | 90.00 | -837.948 eV | 0.64% | Download CIF |
| MACE-OFF | P21/c (14) | 6.997 | 6.875 | 24.330 | 90.00 | 94.48 | 90.00 | -97275.118 kJ/mol | 1.23% | Download CIF |
| UMA Best | P21/c (14) | 7.026 | 7.086 | 24.879 | 90.00 | 94.78 | 90.00 | -835.185 eV | 0.28% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.115 | 7.482 | 22.968 | 90.00 | 92.27 | 90.00 | -838.030 eV | 2.49% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.083 | 6.948 | 23.577 | 90.00 | 92.53 | 90.00 | -97275.089 kJ/mol | 1.55% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.174 | 7.234 | 24.001 | 90.00 | 92.22 | 90.00 | -834.983 eV | 1.36% | 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.