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) | 7.843 | 10.205 | 10.691 | 83.99 | 73.01 | 77.47 | - | - | Download CIF |
| MACE | P-1 (2) | 7.753 | 10.023 | 10.235 | 85.08 | 74.21 | 79.02 | -544.232 eV | 1.56% | Download CIF |
| MACE-OFF | P-1 (2) | 7.636 | 9.904 | 10.264 | 83.41 | 74.54 | 77.19 | -63461.978 kJ/mol | 1.82% | Download CIF |
| UMA Best | P-1 (2) | 7.825 | 10.136 | 10.625 | 83.69 | 73.40 | 77.40 | -541.346 eV | 0.32% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.614 | 10.141 | 10.359 | 84.99 | 74.95 | 76.63 | -544.159 eV | 1.46% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.637 | 9.999 | 10.073 | 85.01 | 75.11 | 77.54 | -63461.961 kJ/mol | 2.03% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.816 | 10.235 | 10.409 | 85.72 | 74.10 | 78.26 | -541.312 eV | 0.88% | 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.