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) | 11.266 | 6.000 | 19.842 | 90.00 | 94.63 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.586 | 5.766 | 20.102 | 90.00 | 91.19 | 90.00 | -885.355 eV | 2.19% | Download CIF |
| MACE-OFF | P21/c (14) | 11.095 | 5.855 | 19.359 | 90.00 | 95.45 | 90.00 | -101995.421 kJ/mol | 1.14% | Download CIF |
| UMA Best | P21/c (14) | 11.193 | 5.916 | 19.748 | 90.00 | 94.70 | 90.00 | -882.526 eV | 0.43% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.556 | 5.798 | 20.050 | 90.00 | 91.84 | 90.00 | -885.363 eV | 2.05% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.017 | 6.006 | 18.684 | 90.00 | 93.71 | 90.00 | -101995.421 kJ/mol | 1.44% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.147 | 6.231 | 18.754 | 90.00 | 92.01 | 90.00 | -882.368 eV | 1.97% | 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.