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) | 7.576 | 9.652 | 15.240 | 93.03 | 90.19 | 96.05 | - | - | Download CIF |
| MACE | P-1 (2) | 7.437 | 9.487 | 15.009 | 91.57 | 90.39 | 96.56 | -760.616 eV | 1.05% | Download CIF |
| MACE-OFF | P-1 (2) | 7.463 | 9.479 | 14.757 | 92.28 | 90.47 | 96.30 | -86446.986 kJ/mol | 1.20% | Download CIF |
| UMA Best | P-1 (2) | 7.576 | 9.654 | 15.242 | 93.04 | 90.20 | 96.08 | -755.822 eV | 0.01% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.342 | 9.529 | 14.906 | 90.81 | 91.10 | 96.88 | -760.625 eV | 1.46% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.444 | 9.522 | 14.683 | 92.46 | 91.42 | 95.43 | -86446.984 kJ/mol | 1.35% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.486 | 9.717 | 15.115 | 93.24 | 91.78 | 95.00 | -755.785 eV | 0.71% | 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.