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) | 9.237 | 9.620 | 10.333 | 83.62 | 76.16 | 82.28 | - | - | Download CIF |
| MACE | P-1 (2) | 9.123 | 9.583 | 10.225 | 83.44 | 76.59 | 82.62 | -621.946 eV | 0.53% | Download CIF |
| MACE-OFF | P-1 (2) | 9.047 | 9.404 | 10.064 | 81.83 | 77.65 | 82.34 | -67526.509 kJ/mol | 1.46% | Download CIF |
| UMA Best | P-1 (2) | 9.241 | 9.621 | 10.340 | 83.63 | 76.17 | 82.31 | -619.081 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.950 | 9.726 | 10.061 | 83.39 | 77.56 | 84.86 | -621.939 eV | 1.53% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.031 | 9.444 | 9.994 | 81.43 | 77.84 | 82.82 | -67526.513 kJ/mol | 1.63% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.202 | 9.699 | 10.237 | 83.56 | 76.59 | 84.62 | -619.033 eV | 0.62% | 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.