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) | 8.752 | 11.117 | 14.046 | 85.74 | 89.75 | 89.20 | - | - | Download CIF |
| MACE | P-1 (2) | 8.715 | 10.936 | 13.883 | 94.15 | 90.97 | 90.05 | -919.173 eV | 1.50% | Download CIF |
| MACE-OFF | P-1 (2) | 8.712 | 11.008 | 13.905 | 85.77 | 89.46 | 89.29 | -114210.050 kJ/mol | 0.44% | Download CIF |
| UMA Best | P-1 (2) | 8.755 | 11.121 | 14.051 | 85.74 | 89.75 | 89.20 | -916.036 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.854 | 10.788 | 13.788 | 94.97 | 92.52 | 90.60 | -919.156 eV | 2.24% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.734 | 10.937 | 13.696 | 84.78 | 88.76 | 88.54 | -114210.002 kJ/mol | 0.96% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.786 | 11.175 | 14.018 | 84.58 | 89.91 | 88.01 | -915.919 eV | 0.42% | 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.