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) | 8.921 | 23.567 | 16.247 | 90.00 | 107.16 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.619 | 23.467 | 15.832 | 90.00 | 105.61 | 90.00 | -2159.133 eV | 1.20% | Download CIF |
| MACE-OFF | P21/c (14) | 8.654 | 22.971 | 15.796 | 90.00 | 106.62 | 90.00 | -218588.660 kJ/mol | 1.43% | Download CIF |
| UMA Best | P21/c (14) | 8.853 | 23.549 | 16.156 | 90.00 | 106.89 | 90.00 | -2153.980 eV | 0.26% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.551 | 23.454 | 15.852 | 90.00 | 106.52 | 90.00 | -2159.328 eV | 1.24% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.578 | 23.122 | 15.891 | 90.00 | 108.31 | 90.00 | -218588.659 kJ/mol | 1.43% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.690 | 23.731 | 16.190 | 90.00 | 109.24 | 90.00 | -2153.818 eV | 0.80% | 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.