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) | 9.628 | 9.946 | 11.659 | 98.77 | 99.33 | 110.50 | - | - | Download CIF |
| MACE | P-1 (2) | 9.656 | 9.909 | 11.331 | 95.36 | 101.14 | 108.26 | -715.713 eV | 1.27% | Download CIF |
| MACE-OFF | P-1 (2) | 9.458 | 9.659 | 11.357 | 99.27 | 100.21 | 109.30 | -66017.744 kJ/mol | 1.44% | Download CIF |
| UMA Best | P-1 (2) | 9.631 | 9.951 | 11.665 | 98.77 | 99.35 | 110.49 | -712.236 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.658 | 9.991 | 11.173 | 93.79 | 103.06 | 106.74 | -715.742 eV | 1.98% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.398 | 9.684 | 11.484 | 99.25 | 99.63 | 109.26 | -66017.726 kJ/mol | 1.27% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.525 | 9.922 | 11.686 | 98.49 | 99.50 | 109.50 | -712.227 eV | 0.39% | 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.