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) | 21.947 | 33.132 | 3.825 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | Fdd2 (43) | 22.119 | 33.075 | 3.833 | 90.00 | 90.00 | 90.00 | -1935.904 eV | 0.19% | Download CIF |
| MACE-OFF | Fdd2 (43) | 22.172 | 33.797 | 3.694 | 90.00 | 90.00 | 90.00 | -294375.445 kJ/mol | 1.08% | Download CIF |
| UMA | Fdd2 (43) | 21.943 | 32.894 | 3.917 | 90.00 | 90.00 | 90.00 | -1931.779 eV | 0.52% | Download CIF |
| GAFF+MACE | Fdd2 (43) | 22.203 | 32.864 | 3.859 | 90.00 | 90.00 | 90.00 | -1935.924 eV | 0.48% | Download CIF |
| GAFF+MACE-OFF | Fdd2 (43) | 22.268 | 33.509 | 3.695 | 90.00 | 90.00 | 90.00 | -294375.354 kJ/mol | 1.00% | Download CIF |
| GAFF+UMA | Fdd2 (43) | 22.131 | 33.443 | 3.937 | 90.00 | 90.00 | 90.00 | -1931.532 eV | 0.78% | 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.