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) | 6.513 | 8.293 | 21.243 | 99.98 | 90.17 | 90.19 | - | - | Download CIF |
| MACE | P-1 (2) | 6.287 | 8.243 | 21.562 | 80.29 | 89.14 | 89.52 | -799.970 eV | 2.91% | Download CIF |
| MACE-OFF | P-1 (2) | 6.357 | 8.135 | 20.724 | 99.94 | 90.61 | 90.49 | -95269.637 kJ/mol | 1.19% | Download CIF |
| UMA Best | P-1 (2) | 6.513 | 8.296 | 21.242 | 99.99 | 90.13 | 90.20 | -796.286 eV | 0.01% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.232 | 8.309 | 21.648 | 80.00 | 89.14 | 89.61 | -799.981 eV | 3.07% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.341 | 8.246 | 20.540 | 100.57 | 91.93 | 90.45 | -95269.629 kJ/mol | 1.33% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.468 | 8.522 | 20.979 | 100.66 | 92.21 | 90.44 | -796.260 eV | 1.06% | 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.