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 | P21/c (14) | 11.004 | 21.765 | 9.849 | 90.00 | 112.47 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.003 | 21.723 | 9.824 | 90.00 | 112.62 | 90.00 | -1515.202 eV | 0.09% | Download CIF |
| MACE-OFF | P21/c (14) | 10.775 | 21.472 | 9.631 | 90.00 | 112.54 | 90.00 | -156024.529 kJ/mol | 0.95% | Download CIF |
| UMA Best | P21/c (14) | 11.006 | 21.774 | 9.852 | 90.00 | 112.47 | 90.00 | -1508.754 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.052 | 21.723 | 9.766 | 90.00 | 113.23 | 90.00 | -1515.187 eV | 0.32% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.804 | 21.472 | 9.646 | 90.00 | 113.03 | 90.00 | -156024.542 kJ/mol | 0.92% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.083 | 21.711 | 9.815 | 90.00 | 113.05 | 90.00 | -1508.712 eV | 0.27% | 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.