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 | P-1 (2) | 4.562 | 10.232 | 11.433 | 107.48 | 100.89 | 101.51 | - | - | Download CIF |
| MACE | P-1 (2) | 4.538 | 10.224 | 11.312 | 68.00 | 81.94 | 79.57 | -327.446 eV | 7.72% | Download CIF |
| MACE-OFF | P-1 (2) | 4.345 | 10.288 | 11.159 | 68.09 | 80.92 | 79.45 | -39123.361 kJ/mol | 8.83% | Download CIF |
| UMA Best | P-1 (2) | 4.582 | 10.298 | 11.463 | 107.42 | 100.64 | 101.87 | -326.186 eV | 0.28% | Download CIF |
| GAFF+MACE | P-1 (2) | 4.112 | 10.756 | 11.956 | 63.85 | 87.33 | 82.74 | -327.532 eV | 10.29% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 4.271 | 10.380 | 11.359 | 67.09 | 80.52 | 79.97 | -39123.363 kJ/mol | 9.03% | Download CIF |
| GAFF+UMA | P-1 (2) | 4.470 | 10.501 | 11.550 | 108.61 | 99.37 | 102.16 | -326.185 eV | 1.25% | 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.