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) | 8.835 | 7.204 | 20.425 | 90.00 | 111.10 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.206 | 7.671 | 19.255 | 90.00 | 111.46 | 90.00 | -865.111 eV | 3.26% | Download CIF |
| MACE-OFF | P21/c (14) | 8.528 | 7.093 | 19.880 | 90.00 | 110.74 | 90.00 | -93805.982 kJ/mol | 1.31% | Download CIF |
| UMA Best | P21/c (14) | 8.799 | 7.177 | 20.363 | 90.00 | 111.11 | 90.00 | -860.656 eV | 0.18% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.208 | 7.647 | 19.265 | 90.00 | 111.39 | 90.00 | -865.105 eV | 3.18% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.383 | 7.233 | 19.636 | 90.00 | 109.78 | 90.00 | -93805.982 kJ/mol | 1.69% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.509 | 7.464 | 20.004 | 90.00 | 109.75 | 90.00 | -860.546 eV | 1.68% | 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.