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) | 26.016 | 4.735 | 12.138 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 24.485 | 5.173 | 11.646 | 90.00 | 90.00 | 90.00 | -979.464 eV | 3.20% | Download CIF |
| MACE-OFF | Pna21 (33) | 26.077 | 4.748 | 12.067 | 90.00 | 90.00 | 90.00 | -141802.245 kJ/mol | 0.18% | Download CIF |
| UMA Best | Pna21 (33) | 26.039 | 4.758 | 12.184 | 90.00 | 90.00 | 90.00 | -976.380 eV | 0.16% | Download CIF |
| GAFF+MACE | Pna21 (33) | 24.731 | 5.132 | 11.677 | 90.00 | 90.00 | 90.00 | -979.454 eV | 2.85% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 26.143 | 5.022 | 11.243 | 90.00 | 90.00 | 90.00 | -141802.408 kJ/mol | 2.32% | Download CIF |
| GAFF+UMA | Pna21 (33) | 25.702 | 4.788 | 12.322 | 90.00 | 90.00 | 90.00 | -976.392 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.