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) | 21.851 | 10.682 | 16.612 | 90.00 | 100.99 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 21.559 | 10.413 | 16.238 | 90.00 | 103.29 | 90.00 | -2550.207 eV | 1.23% | Download CIF |
| MACE-OFF | P21/c (14) | 21.505 | 10.413 | 16.351 | 90.00 | 101.32 | 90.00 | -299180.978 kJ/mol | 0.98% | Download CIF |
| UMA Best | P21/c (14) | 21.686 | 10.610 | 16.493 | 90.00 | 100.58 | 90.00 | -2540.896 eV | 0.40% | Download CIF |
| GAFF+MACE | P21/c (14) | 21.571 | 10.351 | 16.260 | 90.00 | 103.19 | 90.00 | -2550.245 eV | 1.29% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 21.519 | 10.305 | 16.196 | 90.00 | 102.07 | 90.00 | -299181.310 kJ/mol | 1.36% | Download CIF |
| GAFF+UMA | P21/c (14) | 21.817 | 10.488 | 16.366 | 90.00 | 101.64 | 90.00 | -2540.923 eV | 0.63% | 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.