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) | 8.996 | 4.965 | 12.909 | 90.00 | 98.96 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.767 | 4.969 | 12.285 | 90.00 | 103.15 | 90.00 | -387.737 eV | 2.64% | Download CIF |
| MACE-OFF | P21/c (14) | 8.663 | 4.980 | 12.852 | 90.00 | 100.49 | 90.00 | -64750.730 kJ/mol | 0.88% | Download CIF |
| UMA Best | P21/c (14) | 9.114 | 5.029 | 12.934 | 90.00 | 98.23 | 90.00 | -386.985 eV | 0.53% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.838 | 5.023 | 12.073 | 90.00 | 104.41 | 90.00 | -387.745 eV | 3.34% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.121 | 4.905 | 12.535 | 90.00 | 101.82 | 90.00 | -64750.706 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.547 | 5.028 | 12.609 | 90.00 | 100.26 | 90.00 | -386.969 eV | 1.74% | 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.