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 (4) | 7.921 | 14.295 | 8.800 | 90.00 | 91.71 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.210 | 15.951 | 8.645 | 90.00 | 91.95 | 90.00 | -680.643 eV | 3.74% | Download CIF |
| MACE-OFF | P21 (4) | 7.844 | 14.334 | 8.709 | 90.00 | 90.64 | 90.00 | -76695.979 kJ/mol | 0.48% | Download CIF |
| UMA Best | P21 (4) | 7.940 | 14.350 | 8.822 | 90.00 | 91.68 | 90.00 | -677.589 eV | 0.15% | Download CIF |
| GAFF+MACE | P21 (4) | 7.136 | 15.983 | 8.741 | 90.00 | 91.62 | 90.00 | -680.616 eV | 3.74% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.579 | 14.851 | 8.852 | 90.00 | 90.51 | 90.00 | -76695.449 kJ/mol | 1.58% | Download CIF |
| GAFF+UMA | P21 (4) | 7.661 | 15.197 | 8.926 | 90.00 | 90.26 | 90.00 | -676.937 eV | 1.97% | 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.