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) | 8.675 | 11.299 | 13.636 | 97.31 | 94.81 | 109.79 | - | - | Download CIF |
| MACE | P-1 (2) | 8.476 | 10.870 | 13.619 | 99.47 | 94.44 | 111.42 | -794.477 eV | 1.42% | Download CIF |
| MACE-OFF | P-1 (2) | 8.689 | 10.497 | 13.221 | 95.37 | 95.70 | 110.60 | -83415.195 kJ/mol | 2.06% | Download CIF |
| UMA Best | P-1 (2) | 8.660 | 11.014 | 13.510 | 97.09 | 94.40 | 110.57 | -791.921 eV | 0.73% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.732 | 11.093 | 12.697 | 94.97 | 95.70 | 109.00 | -794.063 eV | 1.94% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.703 | 10.803 | 12.651 | 93.20 | 95.75 | 108.86 | -83415.142 kJ/mol | 2.55% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.775 | 11.064 | 12.928 | 93.91 | 96.29 | 108.18 | -791.896 eV | 2.01% | 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.