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) | 26.144 | 13.231 | 19.256 | 90.00 | 129.24 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 25.673 | 12.508 | 18.766 | 90.00 | 128.75 | 90.00 | -3360.359 eV | 1.68% | Download CIF |
| MACE-OFF | C2/c (15) | 25.996 | 12.959 | 19.001 | 90.00 | 129.56 | 90.00 | -345847.818 kJ/mol | 0.69% | Download CIF |
| UMA Best | C2/c (15) | 26.133 | 13.200 | 19.163 | 90.00 | 129.34 | 90.00 | -3344.795 eV | 0.14% | Download CIF |
| GAFF+MACE | C2/c (15) | 25.823 | 11.998 | 19.754 | 90.00 | 130.52 | 90.00 | -3360.840 eV | 2.31% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 26.018 | 11.987 | 19.785 | 90.00 | 130.13 | 90.00 | -345848.498 kJ/mol | 2.19% | Download CIF |
| GAFF+UMA | C2/c (15) | 26.513 | 12.208 | 20.203 | 90.00 | 130.45 | 90.00 | -3344.776 eV | 2.46% | 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.