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) | 23.564 | 5.314 | 13.682 | 90.00 | 109.72 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 24.293 | 5.183 | 13.378 | 90.00 | 110.51 | 90.00 | -1025.010 eV | 1.37% | Download CIF |
| MACE-OFF | C2/c (15) | 23.090 | 5.219 | 13.531 | 90.00 | 111.58 | 90.00 | -155477.017 kJ/mol | 0.99% | Download CIF |
| UMA Best | C2/c (15) | 23.570 | 5.315 | 13.689 | 90.00 | 109.74 | 90.00 | -1020.994 eV | 0.02% | Download CIF |
| GAFF+MACE | C2/c (15) | 24.186 | 5.205 | 13.305 | 90.00 | 109.56 | 90.00 | -1025.008 eV | 1.26% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 21.942 | 5.824 | 13.256 | 90.00 | 115.79 | 90.00 | -155476.920 kJ/mol | 3.83% | Download CIF |
| GAFF+UMA | C2/c (15) | 22.989 | 5.620 | 13.680 | 90.00 | 110.94 | 90.00 | -1021.005 eV | 1.48% | 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.