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) | 14.693 | 7.656 | 25.105 | 90.00 | 101.57 | 90.00 | - | - | Download CIF |
| MACE | C2 (5) | 14.888 | 7.144 | 25.016 | 90.00 | 100.90 | 90.00 | -891.142 eV | 1.46% | Download CIF |
| MACE-OFF | C2 (5) | 14.276 | 7.593 | 24.669 | 90.00 | 100.51 | 90.00 | -115111.539 kJ/mol | 1.00% | Download CIF |
| UMA Best | C2 (5) | 14.619 | 7.656 | 25.081 | 90.00 | 101.38 | 90.00 | -893.879 eV | 0.12% | Download CIF |
| GAFF+MACE | C2 (5) | 14.963 | 7.125 | 24.515 | 90.00 | 94.50 | 90.00 | -891.125 eV | 2.51% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 14.128 | 7.571 | 24.705 | 90.00 | 100.39 | 90.00 | -115111.547 kJ/mol | 1.20% | Download CIF |
| GAFF+UMA | C2 (5) | 14.591 | 7.642 | 25.058 | 90.00 | 101.26 | 90.00 | -893.847 eV | 0.21% | 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.