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) | 21.430 | 5.070 | 12.970 | 90.00 | 96.40 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 21.963 | 5.338 | 13.750 | 90.00 | 96.49 | 90.00 | -698.471 eV | 2.31% | Download CIF |
| MACE-OFF | C2/c (15) | 18.217 | 5.294 | 12.429 | 90.00 | 100.06 | 90.00 | -135500.339 kJ/mol | 4.27% | Download CIF |
| UMA Best | C2/c (15) | 20.838 | 5.068 | 12.925 | 90.00 | 97.26 | 90.00 | -926.243 eV | 0.60% | Download CIF |
| GAFF+MACE | C2/c (15) | 21.423 | 4.929 | 12.794 | 90.00 | 96.23 | 90.00 | -929.359 eV | 0.71% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 21.558 | 5.195 | 11.831 | 90.00 | 91.53 | 90.00 | -136231.100 kJ/mol | 2.42% | Download CIF |
| GAFF+UMA | C2/c (15) | 21.053 | 5.038 | 12.824 | 90.00 | 95.80 | 90.00 | -926.147 eV | 0.64% | 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.