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) | 7.298 | 10.886 | 10.999 | 100.04 | 93.04 | 97.96 | - | - | Download CIF |
| MACE | P-1 (2) | 8.548 | 9.604 | 9.919 | 82.17 | 84.48 | 89.29 | -571.229 eV | 9.70% | Download CIF |
| MACE-OFF | P-1 (2) | 7.003 | 10.851 | 10.854 | 100.39 | 92.13 | 97.45 | -68932.499 kJ/mol | 1.11% | Download CIF |
| UMA Best | P-1 (2) | 7.299 | 10.894 | 11.007 | 100.00 | 93.06 | 97.94 | -570.227 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.381 | 9.891 | 11.788 | 70.63 | 86.14 | 85.51 | -571.255 eV | 7.42% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.987 | 10.493 | 11.103 | 72.50 | 86.54 | 87.57 | -68932.703 kJ/mol | 5.58% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.258 | 10.539 | 11.332 | 72.28 | 86.09 | 86.75 | -570.163 eV | 5.38% | 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.