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) | 18.713 | 7.427 | 7.797 | 90.00 | 101.19 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 18.562 | 7.279 | 7.684 | 90.00 | 99.82 | 90.00 | -738.395 eV | 0.84% | Download CIF |
| MACE-OFF | P21/c (14) | 18.846 | 7.321 | 7.305 | 90.00 | 99.52 | 90.00 | -99196.559 kJ/mol | 1.56% | Download CIF |
| UMA Best | P21/c (14) | 18.806 | 7.463 | 7.839 | 90.00 | 101.10 | 90.00 | -734.239 eV | 0.26% | Download CIF |
| GAFF+MACE | P21/c (14) | 18.966 | 7.296 | 7.457 | 90.00 | 98.01 | 90.00 | -738.406 eV | 1.54% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 19.035 | 7.334 | 7.278 | 90.00 | 99.20 | 90.00 | -99196.536 kJ/mol | 1.79% | Download CIF |
| GAFF+UMA | P21/c (14) | 19.139 | 7.480 | 7.706 | 90.00 | 99.63 | 90.00 | -734.213 eV | 0.84% | 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.