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) | 13.501 | 7.960 | 20.334 | 90.00 | 108.79 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.869 | 7.930 | 19.873 | 90.00 | 108.17 | 90.00 | -1359.255 eV | 1.28% | Download CIF |
| MACE-OFF | P21/c (14) | 13.323 | 7.745 | 19.479 | 90.00 | 108.08 | 90.00 | -153390.128 kJ/mol | 1.44% | Download CIF |
| UMA Best | P21/c (14) | 13.316 | 7.829 | 20.137 | 90.00 | 107.00 | 90.00 | -1351.489 eV | 0.83% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.868 | 8.030 | 19.543 | 90.00 | 108.12 | 90.00 | -1359.298 eV | 1.64% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.369 | 7.816 | 19.397 | 90.00 | 109.14 | 90.00 | -153390.055 kJ/mol | 1.27% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.123 | 7.986 | 20.050 | 90.00 | 107.93 | 90.00 | -1351.563 eV | 0.83% | 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.