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) | 12.970 | 15.735 | 28.299 | 90.00 | 101.55 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 13.100 | 15.371 | 28.120 | 90.00 | 101.78 | 90.00 | -3891.049 eV | 0.68% | Download CIF |
| MACE-OFF | C2/c (15) | 12.963 | 15.499 | 27.863 | 90.00 | 101.99 | 90.00 | -504301.371 kJ/mol | 0.56% | Download CIF |
| UMA Best | C2/c (15) | 13.012 | 15.641 | 28.128 | 90.00 | 101.73 | 90.00 | -3877.225 eV | 0.27% | Download CIF |
| GAFF+MACE | C2/c (15) | 13.192 | 15.022 | 27.657 | 90.00 | 100.68 | 90.00 | -3891.620 eV | 1.50% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 13.037 | 15.256 | 27.631 | 90.00 | 101.46 | 90.00 | -504301.620 kJ/mol | 1.00% | Download CIF |
| GAFF+UMA | C2/c (15) | 13.135 | 15.509 | 27.885 | 90.00 | 100.85 | 90.00 | -3876.854 eV | 0.76% | 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.