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) | 7.464 | 10.125 | 11.554 | 93.22 | 105.40 | 93.60 | - | - | Download CIF |
| MACE | P-1 (2) | 7.541 | 9.872 | 11.551 | 97.10 | 105.24 | 91.89 | -571.441 eV | 1.13% | Download CIF |
| MACE-OFF | P-1 (2) | 7.276 | 9.971 | 11.223 | 93.25 | 104.96 | 93.51 | -62359.597 kJ/mol | 1.20% | Download CIF |
| UMA Best | P-1 (2) | 7.424 | 10.086 | 11.504 | 93.22 | 105.26 | 93.62 | -569.461 eV | 0.24% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.644 | 9.781 | 11.648 | 98.43 | 106.36 | 91.82 | -571.470 eV | 1.84% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.208 | 9.961 | 11.195 | 92.12 | 104.67 | 93.09 | -62359.613 kJ/mol | 1.57% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.299 | 10.160 | 11.436 | 92.36 | 104.88 | 93.01 | -569.448 eV | 0.78% | 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.