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) | 9.929 | 5.015 | 35.188 | 90.00 | 96.03 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.866 | 5.024 | 35.028 | 90.00 | 96.38 | 90.00 | -1231.043 eV | 0.24% | Download CIF |
| MACE-OFF | P21/c (14) | 9.549 | 5.085 | 34.668 | 90.00 | 95.73 | 90.00 | -109014.722 kJ/mol | 1.14% | Download CIF |
| UMA Best | P21/c (14) | 9.935 | 5.018 | 35.218 | 90.00 | 96.05 | 90.00 | -1228.428 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.828 | 5.034 | 34.792 | 90.00 | 96.88 | 90.00 | -1230.819 eV | 0.50% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.799 | 5.040 | 34.786 | 90.00 | 96.24 | 90.00 | -109014.538 kJ/mol | 0.51% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.110 | 5.026 | 35.091 | 90.00 | 95.58 | 90.00 | -1228.310 eV | 0.43% | 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.