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 (4) | 12.482 | 11.655 | 12.497 | 90.00 | 93.07 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 12.094 | 11.096 | 12.334 | 90.00 | 91.90 | 90.00 | -1290.752 eV | 1.64% | Download CIF |
| MACE-OFF | P21 (4) | 12.131 | 11.381 | 12.198 | 90.00 | 93.93 | 90.00 | -152915.088 kJ/mol | 1.34% | Download CIF |
| UMA Best | P21 (4) | 12.457 | 11.625 | 12.478 | 90.00 | 93.13 | 90.00 | -1282.418 eV | 0.11% | Download CIF |
| GAFF+MACE | P21 (4) | 12.239 | 11.116 | 12.432 | 90.00 | 94.58 | 90.00 | -1290.714 eV | 1.32% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 12.215 | 11.409 | 12.397 | 90.00 | 94.66 | 90.00 | -152914.914 kJ/mol | 0.99% | Download CIF |
| GAFF+UMA | P21 (4) | 12.372 | 11.513 | 12.535 | 90.00 | 94.19 | 90.00 | -1282.333 eV | 0.51% | 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.