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) | 10.242 | 11.529 | 19.520 | 90.00 | 114.98 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.144 | 11.508 | 19.246 | 90.00 | 114.71 | 90.00 | -1429.121 eV | 0.45% | Download CIF |
| MACE-OFF | P21/c (14) | 10.059 | 11.353 | 19.368 | 90.00 | 114.96 | 90.00 | -151760.762 kJ/mol | 0.69% | Download CIF |
| UMA Best | P21/c (14) | 10.244 | 11.533 | 19.526 | 90.00 | 114.99 | 90.00 | -1422.842 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.997 | 11.396 | 18.833 | 90.00 | 111.19 | 90.00 | -1429.196 eV | 1.53% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.838 | 11.273 | 19.228 | 90.00 | 111.55 | 90.00 | -151760.630 kJ/mol | 1.59% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.996 | 11.389 | 19.508 | 90.00 | 111.13 | 90.00 | -1422.726 eV | 0.97% | 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.