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) | 9.503 | 10.225 | 14.538 | 74.77 | 82.04 | 76.61 | - | - | Download CIF |
| MACE | P-1 (2) | 8.825 | 10.392 | 13.888 | 76.40 | 81.13 | 76.83 | -846.167 eV | 2.46% | Download CIF |
| MACE-OFF | P-1 (2) | 9.456 | 9.813 | 14.311 | 73.22 | 81.35 | 77.03 | -99778.258 kJ/mol | 1.26% | Download CIF |
| UMA Best | P-1 (2) | 9.513 | 10.126 | 14.315 | 74.63 | 82.20 | 76.56 | -841.769 eV | 0.47% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.905 | 10.354 | 13.863 | 75.67 | 80.96 | 76.31 | -846.141 eV | 2.24% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.522 | 9.911 | 13.967 | 71.78 | 80.38 | 75.78 | -99778.350 kJ/mol | 1.71% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.620 | 10.260 | 13.986 | 73.08 | 81.82 | 76.30 | -841.753 eV | 1.10% | 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.