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) | 15.428 | 9.425 | 9.505 | 90.00 | 91.71 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.691 | 9.497 | 9.390 | 90.00 | 92.38 | 90.00 | -982.383 eV | 0.68% | Download CIF |
| MACE-OFF | P21/c (14) | 14.926 | 9.412 | 9.292 | 90.00 | 90.80 | 90.00 | -105436.351 kJ/mol | 1.02% | Download CIF |
| UMA Best | P21/c (14) | 15.434 | 9.430 | 9.508 | 90.00 | 91.71 | 90.00 | -982.222 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.578 | 9.660 | 9.196 | 90.00 | 96.87 | 90.00 | -982.543 eV | 1.60% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.652 | 9.663 | 9.208 | 90.00 | 93.12 | 90.00 | -105436.371 kJ/mol | 1.91% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.291 | 9.714 | 9.364 | 90.00 | 94.51 | 90.00 | -982.126 eV | 1.17% | 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.