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) | 7.173 | 8.713 | 10.451 | 80.10 | 75.97 | 77.97 | - | - | Download CIF |
| MACE | P-1 (2) | 7.228 | 8.805 | 10.217 | 80.17 | 76.37 | 76.75 | -426.392 eV | 0.83% | Download CIF |
| MACE-OFF | P-1 (2) | 7.147 | 8.501 | 10.416 | 74.78 | 73.50 | 76.71 | -45754.456 kJ/mol | 1.36% | Download CIF |
| UMA Best | P-1 (2) | 7.178 | 8.718 | 10.457 | 80.09 | 75.97 | 78.00 | -424.713 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.352 | 8.838 | 10.089 | 86.92 | 77.35 | 74.01 | -426.386 eV | 2.36% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.086 | 8.606 | 9.906 | 86.10 | 77.50 | 77.32 | -45754.401 kJ/mol | 2.03% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.201 | 8.767 | 10.011 | 86.28 | 78.41 | 77.30 | -424.649 eV | 1.73% | 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.