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) | 24.072 | 11.905 | 11.759 | 90.00 | 104.65 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 23.901 | 11.780 | 11.364 | 90.00 | 103.44 | 90.00 | -2161.870 eV | 0.96% | Download CIF |
| MACE-OFF | C2/c (15) | 23.251 | 11.823 | 11.462 | 90.00 | 103.87 | 90.00 | -236586.207 kJ/mol | 1.18% | Download CIF |
| UMA Best | C2/c (15) | 23.882 | 11.863 | 11.630 | 90.00 | 104.32 | 90.00 | -2154.178 eV | 0.40% | Download CIF |
| GAFF+MACE | C2/c (15) | 24.108 | 11.722 | 11.260 | 90.00 | 103.11 | 90.00 | -2161.999 eV | 1.13% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 22.935 | 11.880 | 11.118 | 90.00 | 104.96 | 90.00 | -236586.551 kJ/mol | 1.76% | Download CIF |
| GAFF+UMA | C2/c (15) | 23.561 | 11.998 | 11.431 | 90.00 | 105.58 | 90.00 | -2154.190 eV | 1.04% | 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.