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) | 7.190 | 16.964 | 18.526 | 78.90 | 79.34 | 83.57 | - | - | Download CIF |
| MACE | P-1 (2) | 7.081 | 16.752 | 18.153 | 80.30 | 80.51 | 83.21 | -1432.336 eV | 1.07% | Download CIF |
| MACE-OFF | P-1 (2) | 7.064 | 16.685 | 18.225 | 78.31 | 79.56 | 83.09 | -174369.582 kJ/mol | 0.96% | Download CIF |
| UMA Best | P-1 (2) | 7.192 | 16.970 | 18.534 | 78.89 | 79.34 | 83.57 | -1424.307 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.114 | 16.783 | 17.970 | 80.15 | 81.40 | 82.48 | -1432.352 eV | 1.26% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.110 | 16.741 | 18.094 | 78.13 | 80.10 | 82.48 | -174369.530 kJ/mol | 1.04% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.258 | 17.001 | 18.320 | 79.31 | 80.30 | 83.01 | -1424.200 eV | 0.56% | 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.