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) | 10.280 | 11.302 | 18.453 | 90.00 | 108.45 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.705 | 11.540 | 17.997 | 90.00 | 107.27 | 90.00 | -1332.863 eV | 1.80% | Download CIF |
| MACE-OFF | P21/c (14) | 10.205 | 11.041 | 18.005 | 90.00 | 108.63 | 90.00 | -153687.002 kJ/mol | 0.93% | Download CIF |
| UMA Best | P21/c (14) | 10.309 | 11.268 | 18.396 | 90.00 | 108.82 | 90.00 | -1328.678 eV | 0.18% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.680 | 11.571 | 17.747 | 90.00 | 105.39 | 90.00 | -1332.822 eV | 2.29% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.493 | 10.724 | 17.747 | 90.00 | 108.30 | 90.00 | -153686.546 kJ/mol | 1.85% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.577 | 10.910 | 18.175 | 90.00 | 109.16 | 90.00 | -1327.991 eV | 1.38% | 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.