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) | 7.560 | 7.190 | 20.530 | 90.00 | 104.60 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.816 | 6.842 | 19.801 | 90.00 | 102.96 | 90.00 | -733.396 eV | 2.11% | Download CIF |
| MACE-OFF | P21/c (14) | 7.441 | 7.138 | 20.497 | 90.00 | 104.17 | 90.00 | -95005.257 kJ/mol | 0.45% | Download CIF |
| UMA Best | P21/c (14) | 7.569 | 7.181 | 20.542 | 90.00 | 104.62 | 90.00 | -733.369 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.734 | 7.740 | 16.215 | 90.00 | 100.01 | 90.00 | -732.064 eV | 7.79% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.029 | 7.847 | 17.298 | 90.00 | 104.96 | 90.00 | -95004.912 kJ/mol | 5.21% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.201 | 7.946 | 17.464 | 90.00 | 103.05 | 90.00 | -732.764 eV | 5.80% | 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.