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) | 24.517 | 4.051 | 16.222 | 90.00 | 127.92 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 25.240 | 3.970 | 16.063 | 90.00 | 128.60 | 90.00 | -878.963 eV | 1.05% | Download CIF |
| MACE-OFF | C2/c (15) | 23.696 | 3.988 | 16.114 | 90.00 | 129.57 | 90.00 | -111359.561 kJ/mol | 1.08% | Download CIF |
| UMA Best | C2/c (15) | 24.492 | 4.003 | 16.135 | 90.00 | 128.28 | 90.00 | -873.748 eV | 0.34% | Download CIF |
| GAFF+MACE | C2/c (15) | 25.067 | 4.005 | 16.042 | 90.00 | 128.49 | 90.00 | -439.479 eV | 0.80% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 23.791 | 3.987 | 16.136 | 90.00 | 129.81 | 90.00 | -55679.778 kJ/mol | 1.02% | Download CIF |
| GAFF+UMA | C2/c (15) | 24.271 | 4.065 | 16.167 | 90.00 | 129.05 | 90.00 | -436.882 eV | 0.39% | 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.