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 | P-1 (2) | 9.316 | 10.752 | 11.670 | 91.06 | 90.96 | 93.27 | - | - | Download CIF |
| MACE | P-1 (2) | 9.214 | 10.743 | 11.606 | 91.55 | 91.04 | 93.53 | -839.980 eV | 0.36% | Download CIF |
| MACE-OFF | P-1 (2) | 9.115 | 10.481 | 11.380 | 90.99 | 91.64 | 93.89 | -72585.698 kJ/mol | 1.32% | Download CIF |
| UMA Best | P-1 (2) | 9.319 | 10.758 | 11.674 | 91.06 | 90.96 | 93.27 | -836.875 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.097 | 10.716 | 11.559 | 94.62 | 91.13 | 92.87 | -839.862 eV | 0.99% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.083 | 10.651 | 11.440 | 94.19 | 91.08 | 93.08 | -72585.629 kJ/mol | 1.22% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.199 | 10.807 | 11.639 | 94.34 | 90.73 | 92.78 | -836.842 eV | 0.71% | 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.