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) | 8.021 | 11.845 | 14.454 | 90.65 | 103.54 | 90.19 | - | - | Download CIF |
| MACE | P-1 (2) | 8.370 | 11.904 | 14.014 | 90.08 | 102.58 | 90.19 | -819.751 eV | 1.46% | Download CIF |
| MACE-OFF Best | P-1 (2) | 8.021 | 11.735 | 14.211 | 91.13 | 103.14 | 90.06 | -146811.342 kJ/mol | 0.53% | Download CIF |
| UMA | P-1 (2) | 8.130 | 11.916 | 14.655 | 90.64 | 103.02 | 90.06 | -816.049 eV | 0.62% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.213 | 11.759 | 14.384 | 89.71 | 74.38 | 89.28 | -818.553 eV | 3.47% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.953 | 11.222 | 14.622 | 90.19 | 102.94 | 90.33 | -146810.783 kJ/mol | 1.33% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.147 | 11.694 | 14.857 | 89.86 | 79.40 | 89.00 | -815.670 eV | 3.36% | 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.