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) | 6.853 | 11.994 | 16.405 | 90.00 | 98.28 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.346 | 11.080 | 16.416 | 90.00 | 99.63 | 90.00 | -894.974 eV | 2.61% | Download CIF |
| MACE-OFF | P21/c (14) | 6.721 | 12.014 | 16.343 | 90.00 | 97.67 | 90.00 | -110033.661 kJ/mol | 0.47% | Download CIF |
| UMA Best | P21/c (14) | 6.893 | 11.992 | 16.383 | 90.00 | 98.50 | 90.00 | -892.922 eV | 0.14% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.396 | 12.342 | 14.502 | 90.00 | 91.20 | 90.00 | -894.739 eV | 4.39% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.954 | 12.658 | 14.551 | 90.00 | 91.46 | 90.00 | -110034.014 kJ/mol | 3.68% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.236 | 12.492 | 15.266 | 90.00 | 95.23 | 90.00 | -892.858 eV | 3.06% | 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.