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 | C2/c (15) | 29.432 | 7.292 | 15.958 | 90.00 | 117.12 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 29.097 | 7.222 | 15.614 | 90.00 | 116.72 | 90.00 | -2002.864 eV | 0.75% | Download CIF |
| MACE-OFF | C2/c (15) | 28.796 | 7.135 | 15.672 | 90.00 | 115.99 | 90.00 | -255960.354 kJ/mol | 1.12% | Download CIF |
| UMA Best | C2/c (15) | 29.434 | 7.292 | 15.959 | 90.00 | 117.12 | 90.00 | -1996.420 eV | 0.00% | Download CIF |
| GAFF+MACE | C2/c (15) | 28.928 | 7.247 | 15.404 | 90.00 | 115.71 | 90.00 | -2002.899 eV | 1.10% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 27.949 | 7.323 | 15.624 | 90.00 | 114.77 | 90.00 | -255960.206 kJ/mol | 1.48% | Download CIF |
| GAFF+UMA | C2/c (15) | 28.434 | 7.479 | 15.746 | 90.00 | 115.21 | 90.00 | -1996.091 eV | 1.39% | 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.