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) | 42.789 | 10.676 | 17.292 | 90.00 | 112.07 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 42.181 | 10.725 | 16.954 | 90.00 | 111.04 | 90.00 | -4939.608 eV | 0.73% | Download CIF |
| MACE-OFF | C2/c (15) | 41.732 | 10.444 | 16.882 | 90.00 | 110.95 | 90.00 | -523428.462 kJ/mol | 1.27% | Download CIF |
| UMA Best | C2/c (15) | 42.707 | 10.635 | 17.235 | 90.00 | 111.87 | 90.00 | -4932.125 eV | 0.17% | Download CIF |
| GAFF+MACE | C2/c (15) | 41.830 | 10.926 | 16.446 | 90.00 | 110.17 | 90.00 | -4940.176 eV | 1.75% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 40.892 | 10.755 | 16.488 | 90.00 | 109.96 | 90.00 | -523428.686 kJ/mol | 1.83% | Download CIF |
| GAFF+UMA | C2/c (15) | 41.537 | 10.892 | 16.759 | 90.00 | 110.48 | 90.00 | -4931.887 eV | 1.49% | 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.