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 | C2/c (15) | 31.963 | 5.701 | 20.919 | 90.00 | 115.12 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 31.990 | 5.297 | 20.626 | 90.00 | 114.65 | 90.00 | -2175.675 eV | 1.47% | Download CIF |
| MACE-OFF | C2/c (15) | 31.723 | 5.444 | 20.172 | 90.00 | 113.43 | 90.00 | -269979.333 kJ/mol | 1.63% | Download CIF |
| UMA Best | C2/c (15) | 31.911 | 5.643 | 20.821 | 90.00 | 114.58 | 90.00 | -2165.080 eV | 0.32% | Download CIF |
| GAFF+MACE | C2/c (15) | 32.608 | 5.315 | 19.770 | 90.00 | 112.79 | 90.00 | -2175.620 eV | 2.59% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 31.927 | 5.431 | 19.885 | 90.00 | 112.67 | 90.00 | -269979.067 kJ/mol | 1.86% | Download CIF |
| GAFF+UMA | C2/c (15) | 32.148 | 5.590 | 20.174 | 90.00 | 112.27 | 90.00 | -2164.806 eV | 1.28% | 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.