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) | 7.470 | 10.990 | 43.434 | 90.00 | 91.24 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.396 | 10.669 | 43.761 | 90.00 | 94.18 | 90.00 | -2350.121 eV | 1.05% | Download CIF |
| MACE-OFF | P21/c (14) | 7.137 | 10.636 | 42.409 | 90.00 | 91.03 | 90.00 | -245406.804 kJ/mol | 1.69% | Download CIF |
| UMA Best | P21/c (14) | 7.469 | 10.991 | 43.423 | 90.00 | 91.25 | 90.00 | -2343.775 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.381 | 10.401 | 44.292 | 90.00 | 98.46 | 90.00 | -2350.625 eV | 2.09% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.999 | 10.167 | 44.616 | 90.00 | 94.90 | 90.00 | -245406.890 kJ/mol | 3.09% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.384 | 10.433 | 45.013 | 90.00 | 97.44 | 90.00 | -2343.588 eV | 2.22% | 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.