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) | 6.487 | 6.656 | 11.559 | 81.23 | 76.73 | 65.04 | - | - | Download CIF |
| MACE | P-1 (2) | 6.223 | 6.357 | 11.548 | 85.16 | 77.49 | 70.13 | -296.354 eV | 2.35% | Download CIF |
| MACE-OFF | P-1 (2) | 6.408 | 6.610 | 11.100 | 82.27 | 76.64 | 66.24 | -36119.814 kJ/mol | 1.20% | Download CIF |
| UMA Best | P-1 (2) | 6.496 | 6.668 | 11.577 | 81.32 | 76.73 | 65.04 | -295.266 eV | 0.09% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.242 | 6.263 | 11.577 | 84.99 | 75.86 | 72.31 | -296.371 eV | 2.74% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.307 | 6.367 | 11.191 | 75.29 | 88.29 | 71.46 | -36119.873 kJ/mol | 3.93% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.449 | 6.565 | 11.342 | 77.12 | 83.32 | 69.84 | -295.255 eV | 2.07% | 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.