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) | 22.669 | 9.935 | 20.240 | 90.00 | 104.74 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 21.817 | 9.961 | 19.226 | 90.00 | 102.69 | 90.00 | -2865.058 eV | 1.69% | Download CIF |
| MACE-OFF | C2/c (15) | 22.384 | 9.530 | 19.846 | 90.00 | 104.81 | 90.00 | -302688.604 kJ/mol | 1.22% | Download CIF |
| UMA Best | C2/c (15) | 22.694 | 9.844 | 20.174 | 90.00 | 104.72 | 90.00 | -2853.017 eV | 0.23% | Download CIF |
| GAFF+MACE | C2/c (15) | 21.890 | 9.993 | 19.060 | 90.00 | 102.44 | 90.00 | -2865.036 eV | 1.85% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 22.376 | 9.972 | 19.221 | 90.00 | 103.24 | 90.00 | -302688.017 kJ/mol | 1.26% | Download CIF |
| GAFF+UMA | C2/c (15) | 22.612 | 10.231 | 19.400 | 90.00 | 103.56 | 90.00 | -2852.371 eV | 1.34% | 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.