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 | P1 (1) | 7.392 | 12.933 | 15.683 | 70.75 | 81.80 | 75.53 | - | - | Download CIF |
| MACE Best | P1 (1) | 7.326 | 12.824 | 15.528 | 70.76 | 81.89 | 75.89 | -944.192 eV | 0.50% | Download CIF |
| MACE-OFF | P1 (1) | 7.150 | 12.528 | 15.371 | 68.07 | 82.26 | 76.73 | -74771.523 kJ/mol | 1.80% | Download CIF |
| UMA | P1 (1) | 7.323 | 12.778 | 15.597 | 68.90 | 81.89 | 75.68 | -941.478 eV | 0.64% | Download CIF |
| GAFF+MACE | P1 (1) | 7.187 | 12.853 | 15.428 | 69.56 | 81.07 | 77.40 | -944.072 eV | 1.19% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 7.126 | 12.678 | 15.424 | 68.07 | 81.63 | 76.96 | -74771.481 kJ/mol | 1.60% | Download CIF |
| GAFF+UMA | P1 (1) | 7.236 | 12.808 | 15.541 | 68.92 | 81.68 | 76.64 | -941.477 eV | 0.95% | 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.