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) | 5.479 | 21.078 | 16.894 | 90.00 | 93.53 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.021 | 21.422 | 17.277 | 90.00 | 94.44 | 90.00 | -1339.816 eV | 2.13% | Download CIF |
| MACE-OFF | P21/c (14) | 5.104 | 19.371 | 15.794 | 90.00 | 92.10 | 90.00 | -127267.890 kJ/mol | 3.71% | Download CIF |
| UMA | P21/c (14) | 5.454 | 21.076 | 16.880 | 90.00 | 93.27 | 90.00 | -1334.608 eV | 0.11% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.165 | 20.963 | 17.133 | 90.00 | 94.81 | 90.00 | -1339.840 eV | 1.40% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.261 | 20.929 | 16.693 | 90.00 | 93.94 | 90.00 | -129114.617 kJ/mol | 1.02% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 5.468 | 21.035 | 16.856 | 90.00 | 93.59 | 90.00 | -1334.663 eV | 0.11% | 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.