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) | 21.338 | 11.558 | 10.320 | 90.00 | 100.33 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 20.593 | 11.174 | 9.949 | 90.00 | 100.67 | 90.00 | -1616.609 eV | 1.77% | Download CIF |
| MACE-OFF | P21/c (14) | 21.068 | 11.418 | 9.937 | 90.00 | 100.57 | 90.00 | -164808.362 kJ/mol | 1.06% | Download CIF |
| UMA Best | P21/c (14) | 21.347 | 11.561 | 10.321 | 90.00 | 100.34 | 90.00 | -1610.201 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 20.915 | 11.422 | 9.860 | 90.00 | 99.23 | 90.00 | -1615.820 eV | 1.37% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 21.129 | 11.448 | 9.965 | 90.00 | 100.15 | 90.00 | -164808.454 kJ/mol | 0.91% | Download CIF |
| GAFF+UMA | P21/c (14) | 21.240 | 11.536 | 10.317 | 90.00 | 100.26 | 90.00 | -1610.238 eV | 0.12% | 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.