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) | 9.594 | 10.523 | 12.410 | 68.38 | 83.41 | 69.79 | - | - | Download CIF |
| MACE | P-1 (2) | 9.572 | 10.357 | 12.121 | 68.92 | 83.42 | 69.40 | -704.940 eV | 0.78% | Download CIF |
| MACE-OFF | P-1 (2) | 9.390 | 10.144 | 12.497 | 67.30 | 83.07 | 68.65 | -76628.604 kJ/mol | 1.31% | Download CIF |
| UMA Best | P-1 (2) | 9.576 | 10.500 | 12.378 | 68.45 | 83.44 | 69.85 | -701.164 eV | 0.12% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.597 | 10.132 | 12.123 | 69.92 | 82.86 | 69.74 | -704.933 eV | 1.21% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.453 | 10.007 | 12.395 | 68.78 | 82.52 | 70.26 | -76628.582 kJ/mol | 1.24% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.725 | 10.356 | 12.373 | 68.11 | 83.05 | 70.24 | -700.847 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.