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 | P32 (145) | 18.348 | 18.348 | 6.586 | 90.00 | 90.00 | 120.00 | - | - | Download CIF |
| MACE | P32 (145) | 18.475 | 18.475 | 6.460 | 90.00 | 90.00 | 120.00 | -1199.087 eV | 0.55% | Download CIF |
| MACE-OFF Best | P32 (145) | 18.193 | 18.193 | 6.554 | 90.00 | 90.00 | 120.00 | -181355.660 kJ/mol | 0.36% | Download CIF |
| UMA | P32 (145) | 18.579 | 18.579 | 6.658 | 90.00 | 90.00 | 120.00 | -1193.803 eV | 0.60% | Download CIF |
| GAFF+MACE | P32 (145) | 17.804 | 17.804 | 7.005 | 90.00 | 90.00 | 120.00 | -1197.791 eV | 2.05% | Download CIF |
| GAFF+MACE-OFF | P32 (145) | 17.120 | 17.120 | 7.141 | 90.00 | 90.00 | 120.00 | -181355.704 kJ/mol | 3.64% | Download CIF |
| GAFF+UMA | P32 (145) | 18.203 | 18.203 | 6.985 | 90.00 | 90.00 | 120.00 | -1193.448 eV | 1.27% | 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.