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) | 29.360 | 3.823 | 24.968 | 90.00 | 93.11 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 29.004 | 3.826 | 24.918 | 90.00 | 93.26 | 90.00 | -1941.636 eV | 0.26% | Download CIF |
| MACE-OFF | C2/c (15) | 29.398 | 3.816 | 24.338 | 90.00 | 92.89 | 90.00 | -240133.041 kJ/mol | 0.49% | Download CIF |
| UMA Best | C2/c (15) | 29.378 | 3.823 | 24.973 | 90.00 | 93.12 | 90.00 | -1935.087 eV | 0.02% | Download CIF |
| GAFF+MACE | C2/c (15) | 29.008 | 3.866 | 24.721 | 90.00 | 92.80 | 90.00 | -1941.573 eV | 0.58% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 29.512 | 3.844 | 24.144 | 90.00 | 90.89 | 90.00 | -240133.004 kJ/mol | 0.93% | Download CIF |
| GAFF+UMA | C2/c (15) | 29.631 | 3.854 | 24.621 | 90.00 | 91.69 | 90.00 | -1934.769 eV | 0.65% | 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.