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) | 7.648 | 16.154 | 11.156 | 90.00 | 106.28 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.497 | 16.970 | 10.372 | 90.00 | 106.03 | 90.00 | -764.309 eV | 2.37% | Download CIF |
| MACE-OFF | P21/c (14) | 7.674 | 16.049 | 11.298 | 90.00 | 106.31 | 90.00 | -146688.843 kJ/mol | 0.38% | Download CIF |
| UMA | P21/c (14) | 7.799 | 16.372 | 11.392 | 90.00 | 106.77 | 90.00 | -758.358 eV | 0.95% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.436 | 16.569 | 10.967 | 90.00 | 113.98 | 90.00 | -763.628 eV | 1.89% | Download CIF |
| GAFF+MACE-OFF Best | P21/c (14) | 7.631 | 15.973 | 11.168 | 90.00 | 107.12 | 90.00 | -146688.729 kJ/mol | 0.32% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.973 | 16.421 | 11.256 | 90.00 | 108.11 | 90.00 | -757.952 eV | 1.30% | 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.