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) | 9.440 | 23.153 | 8.139 | 90.00 | 108.04 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.386 | 22.775 | 7.759 | 90.00 | 107.80 | 90.00 | -1112.458 eV | 1.17% | Download CIF |
| MACE-OFF | P21/c (14) | 9.254 | 23.023 | 7.728 | 90.00 | 106.22 | 90.00 | -116520.384 kJ/mol | 1.43% | Download CIF |
| UMA Best | P21/c (14) | 9.366 | 23.086 | 7.973 | 90.00 | 107.04 | 90.00 | -1107.546 eV | 0.61% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.503 | 23.029 | 7.658 | 90.00 | 110.00 | 90.00 | -1112.461 eV | 1.37% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.519 | 23.201 | 7.695 | 90.00 | 113.69 | 90.00 | -116520.539 kJ/mol | 1.61% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.597 | 23.091 | 7.928 | 90.00 | 112.25 | 90.00 | -1107.554 eV | 1.14% | 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.