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) | 9.363 | 20.256 | 6.806 | 90.00 | 90.77 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 9.363 | 20.256 | 6.806 | 90.00 | 90.77 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 9.021 | 20.161 | 6.674 | 90.00 | 90.51 | 90.00 | -161220.288 kJ/mol | 1.04% | Download CIF |
| UMA | P21/c (14) | 9.461 | 20.567 | 6.855 | 90.00 | 90.90 | 90.00 | -783.439 eV | 0.56% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.363 | 20.256 | 6.806 | 90.00 | 90.77 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.799 | 20.202 | 6.269 | 90.00 | 90.76 | 90.00 | -161219.923 kJ/mol | 2.14% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.012 | 20.504 | 6.484 | 90.00 | 91.22 | 90.00 | -783.317 eV | 2.19% | 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.