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) | 7.274 | 8.622 | 8.874 | 81.34 | 66.68 | 78.83 | - | - | Download CIF |
| MACE | P-1 (2) | 7.646 | 8.508 | 8.612 | 81.88 | 66.04 | 78.76 | -350.993 eV | 1.68% | Download CIF |
| MACE-OFF | P-1 (2) | 7.110 | 8.170 | 8.593 | 82.28 | 68.14 | 78.90 | -36217.265 kJ/mol | 2.01% | Download CIF |
| UMA Best | P-1 (2) | 7.279 | 8.632 | 8.874 | 81.31 | 66.69 | 78.79 | -349.092 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.075 | 8.453 | 8.479 | 86.48 | 77.69 | 63.64 | -350.979 eV | 5.81% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.918 | 8.272 | 8.305 | 82.05 | 68.04 | 75.69 | -36217.306 kJ/mol | 3.04% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.493 | 8.679 | 8.707 | 89.18 | 78.44 | 65.68 | -348.978 eV | 3.96% | 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.