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) | 6.216 | 26.698 | 7.047 | 90.00 | 111.62 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.240 | 26.935 | 6.900 | 90.00 | 112.80 | 90.00 | -733.642 eV | 0.67% | Download CIF |
| MACE-OFF | P21/c (14) | 6.186 | 26.523 | 7.027 | 90.00 | 111.65 | 90.00 | -93275.692 kJ/mol | 0.24% | Download CIF |
| UMA Best | P21/c (14) | 6.231 | 26.775 | 7.064 | 90.00 | 111.57 | 90.00 | -732.643 eV | 0.13% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.274 | 27.417 | 6.735 | 90.00 | 112.48 | 90.00 | -733.613 eV | 1.42% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.257 | 26.725 | 7.342 | 90.00 | 119.07 | 90.00 | -93275.750 kJ/mol | 1.51% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.309 | 27.358 | 7.422 | 90.00 | 116.43 | 90.00 | -732.600 eV | 1.99% | 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.