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 | P21/c (14) | 13.554 | 12.686 | 8.920 | 90.00 | 96.52 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.256 | 12.469 | 8.819 | 90.00 | 96.17 | 90.00 | -992.445 eV | 0.87% | Download CIF |
| MACE-OFF | P21/c (14) | 13.347 | 12.497 | 8.833 | 90.00 | 94.98 | 90.00 | -122511.360 kJ/mol | 0.81% | Download CIF |
| UMA Best | P21/c (14) | 13.498 | 12.627 | 8.895 | 90.00 | 95.98 | 90.00 | -987.347 eV | 0.24% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.203 | 12.305 | 8.928 | 90.00 | 96.51 | 90.00 | -992.374 eV | 0.95% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.345 | 12.140 | 8.825 | 90.00 | 94.40 | 90.00 | -122511.378 kJ/mol | 1.35% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.361 | 12.464 | 8.986 | 90.00 | 95.66 | 90.00 | -987.222 eV | 0.73% | 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.