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 | C2/c (15) | 19.000 | 9.368 | 19.325 | 90.00 | 109.10 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 18.568 | 9.241 | 19.095 | 90.00 | 110.60 | 90.00 | -2096.682 eV | 0.94% | Download CIF |
| MACE-OFF | C2/c (15) | 17.940 | 9.282 | 18.464 | 90.00 | 109.66 | 90.00 | -184197.963 kJ/mol | 1.88% | Download CIF |
| UMA Best | C2/c (15) | 19.003 | 9.369 | 19.328 | 90.00 | 109.10 | 90.00 | -2092.635 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 17.502 | 9.381 | 20.439 | 90.00 | 113.10 | 90.00 | -2097.106 eV | 2.67% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 17.446 | 9.375 | 20.165 | 90.00 | 112.21 | 90.00 | -184197.001 kJ/mol | 2.39% | Download CIF |
| GAFF+UMA | C2/c (15) | 18.741 | 9.365 | 19.218 | 90.00 | 109.40 | 90.00 | -2092.372 eV | 0.35% | 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.