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) | 16.711 | 8.044 | 20.489 | 90.00 | 108.77 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 16.166 | 8.284 | 19.866 | 90.00 | 106.70 | 90.00 | -1718.174 eV | 1.74% | Download CIF |
| MACE-OFF | C2/c (15) | 16.553 | 7.706 | 20.326 | 90.00 | 109.50 | 90.00 | -191064.183 kJ/mol | 1.06% | Download CIF |
| UMA Best | C2/c (15) | 16.705 | 8.031 | 20.450 | 90.00 | 108.85 | 90.00 | -1714.813 eV | 0.07% | Download CIF |
| GAFF+MACE | C2/c (15) | 15.853 | 9.283 | 17.843 | 90.00 | 97.41 | 90.00 | -1718.213 eV | 6.63% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 16.426 | 7.606 | 19.279 | 90.00 | 98.12 | 90.00 | -191064.111 kJ/mol | 3.16% | Download CIF |
| GAFF+UMA | C2/c (15) | 16.773 | 8.011 | 19.191 | 90.00 | 98.67 | 90.00 | -1713.992 eV | 2.12% | 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.