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 | Cc (9) | 4.237 | 19.696 | 9.924 | 90.00 | 100.02 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 4.412 | 18.812 | 9.771 | 90.00 | 102.99 | 90.00 | -543.359 eV | 1.97% | Download CIF |
| MACE-OFF | Cc (9) | 4.084 | 19.935 | 9.469 | 90.00 | 94.16 | 90.00 | -67937.726 kJ/mol | 2.11% | Download CIF |
| UMA Best | Cc (9) | 4.246 | 19.685 | 9.889 | 90.00 | 100.08 | 90.00 | -542.374 eV | 0.11% | Download CIF |
| GAFF+MACE | Cc (9) | 4.549 | 18.427 | 9.783 | 90.00 | 103.41 | 90.00 | -543.376 eV | 2.85% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 4.121 | 19.043 | 9.718 | 90.00 | 95.33 | 90.00 | -67937.433 kJ/mol | 1.79% | Download CIF |
| GAFF+UMA | Cc (9) | 4.271 | 19.186 | 9.799 | 90.00 | 98.53 | 90.00 | -542.161 eV | 0.91% | 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.