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) | 14.869 | 7.188 | 33.273 | 90.00 | 99.75 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 14.458 | 7.329 | 32.245 | 90.00 | 99.08 | 90.00 | -2460.354 eV | 1.36% | Download CIF |
| MACE-OFF | C2/c (15) | 14.595 | 7.099 | 32.916 | 90.00 | 99.71 | 90.00 | -281909.677 kJ/mol | 0.69% | Download CIF |
| UMA Best | C2/c (15) | 14.874 | 7.190 | 33.283 | 90.00 | 99.76 | 90.00 | -2449.075 eV | 0.02% | Download CIF |
| GAFF+MACE | C2/c (15) | 14.468 | 7.327 | 32.282 | 90.00 | 98.96 | 90.00 | -2460.352 eV | 1.34% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 14.536 | 7.058 | 32.876 | 90.00 | 99.71 | 90.00 | -281909.676 kJ/mol | 0.88% | Download CIF |
| GAFF+UMA | C2/c (15) | 14.939 | 7.207 | 33.243 | 90.00 | 99.30 | 90.00 | -2448.890 eV | 0.18% | 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.