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) | 7.322 | 12.813 | 9.320 | 90.00 | 127.94 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.536 | 12.308 | 9.465 | 90.00 | 127.31 | 90.00 | -416.938 eV | 1.46% | Download CIF |
| MACE-OFF | P21/c (14) | 7.607 | 11.897 | 9.240 | 90.00 | 126.92 | 90.00 | -62558.069 kJ/mol | 2.08% | Download CIF |
| UMA | P21/c (14) | 7.503 | 13.036 | 9.462 | 90.00 | 129.08 | 90.00 | -415.675 eV | 1.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.505 | 12.526 | 9.385 | 90.00 | 127.23 | 90.00 | -416.904 eV | 0.97% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.486 | 12.110 | 9.161 | 90.00 | 126.54 | 90.00 | -62558.056 kJ/mol | 1.70% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 7.502 | 12.969 | 9.405 | 90.00 | 128.05 | 90.00 | -415.671 eV | 0.78% | 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.