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) | 9.651 | 10.500 | 14.641 | 100.44 | 96.49 | 109.12 | - | - | Download CIF |
| MACE | P-1 (2) | 9.454 | 10.361 | 14.836 | 100.29 | 96.36 | 108.87 | -911.112 eV | 0.83% | Download CIF |
| MACE-OFF | P-1 (2) | 9.604 | 10.498 | 14.221 | 101.27 | 97.17 | 109.14 | -97844.931 kJ/mol | 0.70% | Download CIF |
| UMA Best | P-1 (2) | 9.655 | 10.503 | 14.651 | 100.43 | 96.50 | 109.11 | -908.370 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.339 | 10.222 | 15.092 | 100.40 | 95.56 | 107.43 | -911.125 eV | 1.74% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.707 | 10.435 | 14.155 | 101.28 | 97.02 | 108.96 | -97844.920 kJ/mol | 0.90% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.746 | 10.431 | 14.720 | 100.64 | 95.70 | 107.80 | -908.316 eV | 0.58% | 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.