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) | 45.621 | 12.035 | 20.808 | 90.00 | 108.50 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 44.866 | 11.958 | 20.436 | 90.00 | 108.15 | 90.00 | -7093.276 eV | 0.71% | Download CIF |
| MACE-OFF | C2/c (15) | 44.971 | 11.978 | 20.697 | 90.00 | 108.37 | 90.00 | -797699.491 kJ/mol | 0.42% | Download CIF |
| UMA Best | C2/c (15) | 45.623 | 12.035 | 20.809 | 90.00 | 108.50 | 90.00 | -7069.635 eV | 0.00% | Download CIF |
| GAFF+MACE | C2/c (15) | 44.487 | 12.023 | 20.443 | 90.00 | 106.99 | 90.00 | -7092.180 eV | 0.86% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 43.953 | 12.037 | 20.526 | 90.00 | 106.91 | 90.00 | -797698.719 kJ/mol | 0.99% | Download CIF |
| GAFF+UMA | C2/c (15) | 44.540 | 12.342 | 20.997 | 90.00 | 107.04 | 90.00 | -7068.647 eV | 1.11% | 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.