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 | Pna21 (33) | 23.661 | 9.913 | 6.956 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 23.312 | 10.007 | 6.676 | 90.00 | 90.00 | 90.00 | -1075.098 eV | 1.07% | Download CIF |
| MACE-OFF | Pna21 (33) | 23.285 | 9.744 | 6.842 | 90.00 | 90.00 | 90.00 | -103500.352 kJ/mol | 0.82% | Download CIF |
| UMA Best | Pna21 (33) | 23.657 | 9.913 | 6.958 | 90.00 | 90.00 | 90.00 | -1070.161 eV | 0.01% | Download CIF |
| GAFF+MACE | Pna21 (33) | 23.087 | 10.118 | 6.665 | 90.00 | 90.00 | 90.00 | -1075.018 eV | 1.45% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 22.947 | 10.072 | 6.703 | 90.00 | 90.00 | 90.00 | -103500.150 kJ/mol | 1.38% | Download CIF |
| GAFF+UMA | Pna21 (33) | 23.047 | 10.231 | 6.890 | 90.00 | 90.00 | 90.00 | -1070.003 eV | 1.12% | 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.