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) | 8.277 | 19.566 | 12.362 | 90.00 | 109.69 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.111 | 19.226 | 11.893 | 90.00 | 109.12 | 90.00 | -1223.383 eV | 1.31% | Download CIF |
| MACE-OFF | P21/c (14) | 8.191 | 19.100 | 12.154 | 90.00 | 110.21 | 90.00 | -138661.342 kJ/mol | 0.90% | Download CIF |
| UMA Best | P21/c (14) | 8.308 | 19.407 | 12.328 | 90.00 | 109.82 | 90.00 | -1215.773 eV | 0.26% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.886 | 19.036 | 11.723 | 90.00 | 108.86 | 90.00 | -1223.360 eV | 2.18% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.988 | 19.111 | 12.054 | 90.00 | 109.86 | 90.00 | -138661.337 kJ/mol | 1.40% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.101 | 19.360 | 12.174 | 90.00 | 110.01 | 90.00 | -1215.862 eV | 0.81% | 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.