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) | 8.066 | 10.150 | 11.542 | 97.90 | 109.19 | 98.62 | - | - | Download CIF |
| MACE Best | P-1 (2) | 8.066 | 10.150 | 11.542 | 97.90 | 109.19 | 98.62 | - | 0.00% | Download CIF |
| MACE-OFF | P-1 (2) | 7.837 | 9.871 | 11.039 | 97.90 | 109.08 | 100.10 | -67621.547 kJ/mol | 1.80% | Download CIF |
| UMA | P-1 (2) | 8.036 | 10.102 | 11.432 | 97.95 | 109.13 | 98.77 | -567.641 eV | 0.32% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.066 | 10.150 | 11.542 | 97.90 | 109.19 | 98.62 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.905 | 9.819 | 11.177 | 98.36 | 110.35 | 99.72 | -67621.554 kJ/mol | 1.66% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.104 | 10.094 | 11.425 | 98.68 | 110.72 | 99.80 | -567.627 eV | 0.66% | 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.