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) | 13.160 | 8.346 | 19.399 | 90.00 | 122.80 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.420 | 7.645 | 20.249 | 90.00 | 127.47 | 90.00 | -1192.846 eV | 2.89% | Download CIF |
| MACE-OFF | P21/c (14) | 12.782 | 8.181 | 18.964 | 90.00 | 122.93 | 90.00 | -128179.124 kJ/mol | 1.19% | Download CIF |
| UMA Best | P21/c (14) | 13.040 | 8.257 | 19.331 | 90.00 | 123.32 | 90.00 | -1186.506 eV | 0.44% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.404 | 7.643 | 20.121 | 90.00 | 127.36 | 90.00 | -1192.824 eV | 2.76% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.854 | 8.002 | 19.202 | 90.00 | 124.45 | 90.00 | -128179.342 kJ/mol | 1.39% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.025 | 8.081 | 19.625 | 90.00 | 123.81 | 90.00 | -1186.635 eV | 0.99% | 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.