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) | 7.313 | 13.882 | 14.020 | 90.00 | 112.40 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.179 | 13.807 | 13.560 | 90.00 | 110.01 | 90.00 | -878.090 eV | 1.16% | Download CIF |
| MACE-OFF | P21/c (14) | 7.187 | 13.816 | 13.880 | 90.00 | 113.73 | 90.00 | -105444.891 kJ/mol | 0.66% | Download CIF |
| UMA Best | P21/c (14) | 7.254 | 13.844 | 13.867 | 90.00 | 112.65 | 90.00 | -875.892 eV | 0.39% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.190 | 13.704 | 13.538 | 90.00 | 109.81 | 90.00 | -878.113 eV | 1.31% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.271 | 13.502 | 13.946 | 90.00 | 114.67 | 90.00 | -105444.973 kJ/mol | 0.85% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.389 | 13.564 | 14.161 | 90.00 | 114.83 | 90.00 | -875.786 eV | 0.95% | 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.