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) | 7.903 | 11.411 | 20.055 | 90.00 | 112.98 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.050 | 11.126 | 19.859 | 90.00 | 110.88 | 90.00 | -1129.517 eV | 1.08% | Download CIF |
| MACE-OFF | P21/c (14) | 7.820 | 11.342 | 19.457 | 90.00 | 112.33 | 90.00 | -128757.858 kJ/mol | 0.83% | Download CIF |
| UMA Best | P21/c (14) | 7.905 | 11.417 | 20.061 | 90.00 | 113.00 | 90.00 | -1123.863 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.059 | 11.110 | 19.894 | 90.00 | 110.96 | 90.00 | -1129.510 eV | 1.09% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.791 | 11.321 | 19.477 | 90.00 | 112.00 | 90.00 | -128757.881 kJ/mol | 0.94% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.886 | 11.447 | 19.998 | 90.00 | 112.70 | 90.00 | -1123.856 eV | 0.16% | 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.