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 | C2 (5) | 22.912 | 4.918 | 18.565 | 90.00 | 99.11 | 90.00 | - | - | Download CIF |
| MACE | C2 (5) | 22.917 | 4.958 | 17.358 | 90.00 | 96.71 | 90.00 | -1301.853 eV | 1.45% | Download CIF |
| MACE-OFF | C2 (5) | 22.115 | 4.910 | 18.474 | 90.00 | 98.88 | 90.00 | -157363.858 kJ/mol | 0.71% | Download CIF |
| UMA Best | C2 (5) | 22.937 | 4.882 | 18.560 | 90.00 | 98.97 | 90.00 | -1297.014 eV | 0.16% | Download CIF |
| GAFF+MACE | C2 (5) | 22.899 | 4.992 | 17.501 | 90.00 | 94.68 | 90.00 | -1301.078 eV | 1.63% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 22.691 | 4.895 | 17.562 | 90.00 | 94.22 | 90.00 | -157363.606 kJ/mol | 1.59% | Download CIF |
| GAFF+UMA | C2 (5) | 23.229 | 4.874 | 17.696 | 90.00 | 94.72 | 90.00 | -1296.886 eV | 1.56% | 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.