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) | 5.859 | 9.563 | 21.483 | 90.00 | 105.82 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.192 | 9.440 | 18.961 | 90.00 | 98.78 | 90.00 | -750.203 eV | 3.77% | Download CIF |
| MACE-OFF | P21/c (14) | 5.842 | 9.305 | 20.832 | 90.00 | 105.86 | 90.00 | -98750.863 kJ/mol | 1.01% | Download CIF |
| UMA Best | P21/c (14) | 5.927 | 9.547 | 21.127 | 90.00 | 106.09 | 90.00 | -748.852 eV | 0.52% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.170 | 10.159 | 18.550 | 90.00 | 109.14 | 90.00 | -749.910 eV | 4.50% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.018 | 9.507 | 19.463 | 90.00 | 105.05 | 90.00 | -98750.904 kJ/mol | 2.19% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.154 | 9.675 | 19.333 | 90.00 | 105.08 | 90.00 | -748.777 eV | 2.77% | 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.