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) | 9.548 | 16.622 | 22.118 | 109.29 | 98.81 | 95.57 | - | - | Download CIF |
| MACE | P-1 (2) | 9.425 | 16.410 | 22.175 | 107.12 | 100.30 | 96.99 | -2266.456 eV | 0.94% | Download CIF |
| MACE-OFF Best | P-1 (2) | 9.548 | 16.622 | 22.118 | 109.29 | 98.81 | 95.57 | - | 0.00% | Download CIF |
| UMA | P-1 (2) | 9.548 | 16.622 | 22.118 | 109.29 | 98.81 | 95.57 | - | 0.00% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.448 | 16.367 | 21.484 | 71.26 | 78.39 | 84.53 | -2267.842 eV | 7.34% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.427 | 16.603 | 21.887 | 108.62 | 100.76 | 94.98 | -261330.054 kJ/mol | 0.70% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.819 | 16.744 | 22.251 | 107.42 | 101.89 | 94.33 | -2257.102 eV | 1.27% | 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.