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 | C2/c (15) | 33.524 | 5.992 | 19.334 | 90.00 | 109.32 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 31.766 | 5.959 | 19.237 | 90.00 | 107.61 | 90.00 | -2550.485 eV | 1.21% | Download CIF |
| MACE-OFF | C2/c (15) | 33.078 | 5.999 | 19.002 | 90.00 | 110.84 | 90.00 | -274090.632 kJ/mol | 0.67% | Download CIF |
| UMA Best | C2/c (15) | 33.530 | 5.993 | 19.337 | 90.00 | 109.32 | 90.00 | -2534.139 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 31.734 | 5.928 | 19.523 | 90.00 | 107.38 | 90.00 | -2550.427 eV | 1.41% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 32.394 | 5.907 | 19.534 | 90.00 | 111.15 | 90.00 | -274090.503 kJ/mol | 1.14% | Download CIF |
| GAFF+UMA | C2/c (15) | 32.915 | 5.914 | 19.953 | 90.00 | 109.29 | 90.00 | -2533.976 eV | 1.06% | 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.