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 | Cc (9) | 5.843 | 26.558 | 7.141 | 90.00 | 100.39 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 5.871 | 25.976 | 7.408 | 90.00 | 104.66 | 90.00 | -728.656 eV | 1.46% | Download CIF |
| MACE-OFF | Cc (9) | 5.582 | 26.402 | 7.142 | 90.00 | 97.95 | 90.00 | -90985.360 kJ/mol | 1.07% | Download CIF |
| UMA Best | Cc (9) | 5.846 | 26.635 | 7.154 | 90.00 | 100.42 | 90.00 | -728.029 eV | 0.09% | Download CIF |
| GAFF+MACE | Cc (9) | 6.120 | 25.866 | 7.324 | 90.00 | 109.24 | 90.00 | -728.718 eV | 2.47% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 5.612 | 26.321 | 7.118 | 90.00 | 98.06 | 90.00 | -90985.349 kJ/mol | 1.08% | Download CIF |
| GAFF+UMA | Cc (9) | 5.894 | 26.608 | 7.192 | 90.00 | 101.03 | 90.00 | -727.970 eV | 0.36% | 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.