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 | Pnma (62) | 19.911 | 23.185 | 4.073 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pnma (62) | 19.810 | 23.150 | 4.073 | 90.00 | 90.00 | 90.00 | -1273.460 eV | 0.11% | Download CIF |
| MACE-OFF | Pnma (62) | 19.660 | 22.592 | 3.971 | 90.00 | 90.00 | 90.00 | -157192.732 kJ/mol | 1.05% | Download CIF |
| UMA Best | Pnma (62) | 19.917 | 23.200 | 4.073 | 90.00 | 90.00 | 90.00 | -1268.277 eV | 0.02% | Download CIF |
| GAFF+MACE | Pnma (62) | 18.526 | 22.590 | 4.529 | 90.00 | 90.00 | 90.00 | -1273.483 eV | 3.45% | Download CIF |
| GAFF+MACE-OFF | Pnma (62) | 18.648 | 22.170 | 4.229 | 90.00 | 90.00 | 90.00 | -157192.759 kJ/mol | 2.43% | Download CIF |
| GAFF+UMA | Pnma (62) | 18.563 | 22.608 | 4.452 | 90.00 | 90.00 | 90.00 | -1268.093 eV | 3.10% | 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.