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) | 11.537 | 5.500 | 19.407 | 90.00 | 122.03 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 11.505 | 5.508 | 19.418 | 90.00 | 121.84 | 90.00 | -723.683 eV | 0.09% | Download CIF |
| MACE-OFF | P21/c (14) | 11.539 | 5.427 | 18.935 | 90.00 | 123.29 | 90.00 | -97318.894 kJ/mol | 0.75% | Download CIF |
| UMA | P21/c (14) | 11.560 | 5.534 | 19.560 | 90.00 | 122.02 | 90.00 | -724.361 eV | 0.27% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.448 | 5.556 | 19.138 | 90.00 | 120.50 | 90.00 | -723.693 eV | 0.67% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.531 | 5.458 | 18.825 | 90.00 | 123.29 | 90.00 | -97318.895 kJ/mol | 0.75% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.519 | 5.595 | 19.372 | 90.00 | 121.58 | 90.00 | -724.343 eV | 0.38% | 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.