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 | C2/c (15) | 12.952 | 4.667 | 37.722 | 90.00 | 99.38 | 90.00 | - | - | Download CIF |
| MACE Best | C2/c (15) | 12.952 | 4.667 | 37.722 | 90.00 | 99.38 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | C2/c (15) | 12.685 | 4.276 | 37.522 | 90.00 | 96.52 | 90.00 | -146412.539 kJ/mol | 2.09% | Download CIF |
| UMA | C2/c (15) | 12.954 | 4.667 | 37.722 | 90.00 | 99.30 | 90.00 | -1515.979 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 12.445 | 4.044 | 40.032 | 90.00 | 93.78 | 90.00 | -1519.653 eV | 4.42% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 12.641 | 4.232 | 38.498 | 90.00 | 94.65 | 90.00 | -146412.105 kJ/mol | 2.73% | Download CIF |
| GAFF+UMA | C2/c (15) | 12.745 | 4.484 | 38.783 | 90.00 | 96.13 | 90.00 | -1515.627 eV | 1.69% | 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.