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) | 13.588 | 7.276 | 10.830 | 90.00 | 109.75 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.381 | 6.960 | 10.886 | 90.00 | 111.23 | 90.00 | -670.570 eV | 1.20% | Download CIF |
| MACE-OFF | P21/c (14) | 13.151 | 7.212 | 10.495 | 90.00 | 110.55 | 90.00 | -106748.665 kJ/mol | 1.27% | Download CIF |
| UMA Best | P21/c (14) | 13.599 | 7.235 | 10.817 | 90.00 | 109.57 | 90.00 | -667.926 eV | 0.14% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.403 | 6.958 | 10.919 | 90.00 | 112.57 | 90.00 | -670.464 eV | 1.35% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.170 | 7.010 | 10.916 | 90.00 | 110.75 | 90.00 | -106748.434 kJ/mol | 1.35% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.430 | 7.037 | 11.620 | 90.00 | 112.17 | 90.00 | -667.214 eV | 2.18% | 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.