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) | 9.541 | 10.177 | 11.076 | 105.05 | 92.97 | 114.71 | - | - | Download CIF |
| MACE | P-1 (2) | 9.504 | 10.066 | 10.958 | 104.28 | 92.90 | 114.83 | -665.400 eV | 0.51% | Download CIF |
| MACE-OFF | P-1 (2) | 9.399 | 9.919 | 10.885 | 105.26 | 91.98 | 116.03 | -64551.520 kJ/mol | 1.19% | Download CIF |
| UMA Best | P-1 (2) | 9.547 | 10.180 | 11.084 | 105.04 | 92.99 | 114.71 | -662.699 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.018 | 9.407 | 12.653 | 94.04 | 105.45 | 118.64 | -665.309 eV | 7.09% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.780 | 9.493 | 12.602 | 95.42 | 104.38 | 117.29 | -64551.548 kJ/mol | 6.93% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.082 | 9.579 | 12.715 | 94.76 | 104.39 | 117.83 | -662.619 eV | 6.55% | 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.