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) | 8.409 | 19.076 | 19.327 | 99.13 | 92.73 | 91.25 | - | - | Download CIF |
| MACE | P-1 (2) | 8.427 | 18.813 | 19.006 | 99.56 | 92.15 | 91.23 | -2009.096 eV | 0.64% | Download CIF |
| MACE-OFF | P-1 (2) | 8.175 | 18.805 | 19.084 | 79.70 | 88.87 | 89.56 | -251397.418 kJ/mol | 3.22% | Download CIF |
| UMA Best | P-1 (2) | 8.409 | 19.080 | 19.332 | 99.13 | 92.72 | 91.24 | -2002.268 eV | 0.01% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.586 | 18.273 | 19.209 | 79.93 | 86.37 | 88.14 | -2009.228 eV | 3.81% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.351 | 17.843 | 19.567 | 78.51 | 84.52 | 84.26 | -251397.651 kJ/mol | 4.72% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.522 | 18.324 | 20.020 | 79.60 | 83.34 | 85.38 | -2001.910 eV | 4.70% | 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.