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 | P1 (1) | 4.788 | 5.748 | 11.119 | 91.12 | 91.61 | 97.52 | - | - | Download CIF |
| MACE | P1 (1) | 4.748 | 5.670 | 10.940 | 91.38 | 90.46 | 96.83 | -200.467 eV | 0.83% | Download CIF |
| MACE-OFF | P1 (1) | 4.754 | 5.653 | 10.832 | 91.78 | 91.98 | 98.48 | -24389.637 kJ/mol | 1.01% | Download CIF |
| UMA Best | P1 (1) | 4.764 | 5.656 | 11.041 | 91.05 | 91.97 | 98.27 | -200.176 eV | 0.58% | Download CIF |
| GAFF+MACE | P1 (1) | 4.771 | 5.660 | 10.878 | 91.86 | 90.47 | 97.41 | -200.468 eV | 0.86% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 4.775 | 5.650 | 10.639 | 93.26 | 93.93 | 98.82 | -24389.641 kJ/mol | 1.58% | Download CIF |
| GAFF+UMA | P1 (1) | 4.766 | 5.657 | 11.023 | 92.15 | 92.43 | 99.12 | -200.177 eV | 0.80% | 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.