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) | 13.512 | 12.426 | 7.859 | 90.00 | 113.70 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 13.293 | 11.547 | 8.501 | 90.00 | 121.19 | 90.00 | -791.856 eV | 3.50% | Download CIF |
| MACE-OFF | C2/c (15) | 13.611 | 11.995 | 8.120 | 90.00 | 121.21 | 90.00 | -111529.243 kJ/mol | 1.95% | Download CIF |
| UMA Best | C2/c (15) | 13.564 | 12.352 | 7.831 | 90.00 | 114.77 | 90.00 | -788.569 eV | 0.32% | Download CIF |
| GAFF+MACE | C2/c (15) | 13.264 | 11.535 | 8.287 | 90.00 | 119.84 | 90.00 | -395.884 eV | 2.98% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 13.586 | 11.940 | 8.154 | 90.00 | 118.34 | 90.00 | -55764.622 kJ/mol | 1.80% | Download CIF |
| GAFF+UMA | C2/c (15) | 13.804 | 12.147 | 7.870 | 90.00 | 113.79 | 90.00 | -394.244 eV | 0.77% | 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.