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) | 21.781 | 11.372 | 12.242 | 90.00 | 92.90 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 21.008 | 11.178 | 11.959 | 90.00 | 94.18 | 90.00 | -2058.148 eV | 1.38% | Download CIF |
| MACE-OFF | C2/c (15) | 21.147 | 11.264 | 11.577 | 90.00 | 92.35 | 90.00 | -229166.436 kJ/mol | 1.60% | Download CIF |
| UMA Best | C2/c (15) | 21.783 | 11.374 | 12.243 | 90.00 | 92.90 | 90.00 | -2047.527 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 21.260 | 11.149 | 11.742 | 90.00 | 92.77 | 90.00 | -2058.196 eV | 1.42% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 21.824 | 11.253 | 11.283 | 90.00 | 90.97 | 90.00 | -229166.188 kJ/mol | 1.69% | Download CIF |
| GAFF+UMA | C2/c (15) | 22.270 | 11.361 | 11.726 | 90.00 | 91.04 | 90.00 | -2047.310 eV | 1.27% | 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.