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/c (15) | 25.294 | 9.576 | 16.694 | 90.00 | 105.14 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 24.981 | 9.363 | 16.038 | 90.00 | 103.74 | 90.00 | -2677.980 eV | 1.36% | Download CIF |
| MACE-OFF | C2/c (15) | 25.170 | 9.364 | 16.330 | 90.00 | 104.41 | 90.00 | -270900.854 kJ/mol | 0.88% | Download CIF |
| UMA Best | C2/c (15) | 25.365 | 9.448 | 16.619 | 90.00 | 104.86 | 90.00 | -2668.622 eV | 0.37% | Download CIF |
| GAFF+MACE | C2/c (15) | 25.505 | 9.213 | 16.168 | 90.00 | 104.26 | 90.00 | -2677.736 eV | 1.38% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 25.493 | 9.170 | 16.178 | 90.00 | 105.41 | 90.00 | -270901.174 kJ/mol | 1.38% | Download CIF |
| GAFF+UMA | C2/c (15) | 25.816 | 9.332 | 16.517 | 90.00 | 105.65 | 90.00 | -2668.409 eV | 0.99% | 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.