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 | Fdd2 (43) | 16.754 | 19.524 | 15.589 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Fdd2 (43) | 16.321 | 19.300 | 15.129 | 90.00 | 90.00 | 90.00 | -3476.585 eV | 1.11% | Download CIF |
| MACE-OFF | Fdd2 (43) | 16.670 | 19.566 | 15.005 | 90.00 | 90.00 | 90.00 | -667303.509 kJ/mol | 0.74% | Download CIF |
| UMA | Fdd2 (43) | 17.021 | 19.779 | 15.662 | 90.00 | 90.00 | 90.00 | -3454.042 eV | 0.56% | Download CIF |
| GAFF+MACE | Fdd2 (43) | 16.291 | 19.401 | 15.125 | 90.00 | 90.00 | 90.00 | -3476.099 eV | 1.06% | Download CIF |
| GAFF+MACE-OFF Best | Fdd2 (43) | 16.850 | 19.915 | 15.538 | 90.00 | 90.00 | 90.00 | -667301.677 kJ/mol | 0.49% | Download CIF |
| GAFF+UMA | Fdd2 (43) | 17.124 | 19.947 | 15.668 | 90.00 | 90.00 | 90.00 | -3453.239 eV | 0.81% | 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.