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 | Cc (9) | 27.667 | 4.910 | 20.856 | 90.00 | 128.36 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 27.544 | 4.660 | 19.676 | 90.00 | 125.94 | 90.00 | -1456.626 eV | 2.09% | Download CIF |
| MACE-OFF | Cc (9) | 26.956 | 4.816 | 19.654 | 90.00 | 125.80 | 90.00 | -146146.418 kJ/mol | 1.95% | Download CIF |
| UMA Best | Cc (9) | 27.514 | 4.848 | 20.337 | 90.00 | 127.20 | 90.00 | -1452.153 eV | 0.83% | Download CIF |
| GAFF+MACE | Cc (9) | 27.682 | 4.675 | 19.435 | 90.00 | 125.55 | 90.00 | -1456.626 eV | 2.20% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 27.164 | 4.786 | 19.263 | 90.00 | 125.23 | 90.00 | -146146.481 kJ/mol | 2.29% | Download CIF |
| GAFF+UMA | Cc (9) | 27.788 | 4.805 | 19.759 | 90.00 | 126.13 | 90.00 | -1452.142 eV | 1.51% | 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.