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) | 14.445 | 5.767 | 31.983 | 90.00 | 116.58 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.902 | 5.805 | 31.728 | 90.00 | 114.91 | 90.00 | -1531.472 eV | 1.02% | Download CIF |
| MACE-OFF | P21/c (14) | 14.264 | 5.713 | 31.418 | 90.00 | 116.56 | 90.00 | -202946.184 kJ/mol | 0.66% | Download CIF |
| UMA Best | P21/c (14) | 14.453 | 5.769 | 32.000 | 90.00 | 116.61 | 90.00 | -1524.149 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.416 | 5.871 | 32.542 | 90.00 | 113.76 | 90.00 | -1531.734 eV | 2.04% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.145 | 5.676 | 31.891 | 90.00 | 115.77 | 90.00 | -202945.673 kJ/mol | 0.73% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.298 | 5.811 | 32.724 | 90.00 | 115.88 | 90.00 | -1523.662 eV | 0.75% | 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.