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 | P21/c (14) | 3.845 | 11.493 | 21.321 | 90.00 | 92.21 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.847 | 11.120 | 21.322 | 90.00 | 96.49 | 90.00 | -634.657 eV | 0.95% | Download CIF |
| MACE-OFF | P21/c (14) | 3.819 | 11.478 | 21.180 | 90.00 | 91.27 | 90.00 | -72344.524 kJ/mol | 0.33% | Download CIF |
| UMA Best | P21/c (14) | 3.846 | 11.499 | 21.331 | 90.00 | 92.19 | 90.00 | -632.973 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.751 | 11.904 | 20.591 | 90.00 | 96.72 | 90.00 | -634.675 eV | 1.99% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.837 | 12.608 | 18.985 | 90.00 | 95.76 | 90.00 | -72344.557 kJ/mol | 3.81% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.970 | 12.589 | 19.856 | 90.00 | 97.42 | 90.00 | -632.919 eV | 3.76% | 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.