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) | 28.183 | 9.362 | 18.789 | 90.00 | 98.44 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 27.578 | 8.530 | 18.707 | 90.00 | 98.31 | 90.00 | -3384.174 eV | 1.92% | Download CIF |
| MACE-OFF | C2/c (15) | 27.562 | 9.154 | 17.964 | 90.00 | 97.50 | 90.00 | -324617.332 kJ/mol | 1.56% | Download CIF |
| UMA Best | C2/c (15) | 28.185 | 9.362 | 18.790 | 90.00 | 98.44 | 90.00 | -3368.552 eV | 0.00% | Download CIF |
| GAFF+MACE | C2/c (15) | 27.342 | 8.732 | 18.463 | 90.00 | 98.85 | 90.00 | -3383.872 eV | 1.95% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 27.664 | 9.187 | 17.705 | 90.00 | 97.72 | 90.00 | -324617.416 kJ/mol | 1.65% | Download CIF |
| GAFF+UMA | C2/c (15) | 28.313 | 9.394 | 18.494 | 90.00 | 98.63 | 90.00 | -3368.289 eV | 0.41% | 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.