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) | 3.831 | 11.093 | 15.097 | 90.00 | 101.22 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.721 | 11.305 | 14.658 | 90.00 | 103.33 | 90.00 | -400.394 eV | 1.48% | Download CIF |
| MACE-OFF | P21/c (14) | 3.656 | 10.921 | 14.836 | 90.00 | 103.33 | 90.00 | -55768.388 kJ/mol | 1.50% | Download CIF |
| UMA Best | P21/c (14) | 3.833 | 11.154 | 14.921 | 90.00 | 101.83 | 90.00 | -398.343 eV | 0.35% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.733 | 11.461 | 14.166 | 90.00 | 100.32 | 90.00 | -400.360 eV | 2.09% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.747 | 10.852 | 14.508 | 90.00 | 103.46 | 90.00 | -55768.423 kJ/mol | 1.59% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.949 | 11.192 | 14.266 | 90.00 | 101.89 | 90.00 | -398.206 eV | 1.64% | 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.