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) | 11.531 | 7.530 | 17.166 | 90.00 | 98.46 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.682 | 7.473 | 17.269 | 90.00 | 96.47 | 90.00 | -1029.150 eV | 0.63% | Download CIF |
| MACE-OFF | P21/c (14) | 11.387 | 7.354 | 16.697 | 90.00 | 100.08 | 90.00 | -179989.321 kJ/mol | 1.20% | Download CIF |
| UMA Best | P21/c (14) | 11.552 | 7.634 | 17.242 | 90.00 | 98.93 | 90.00 | -1024.783 eV | 0.38% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.956 | 6.982 | 17.766 | 90.00 | 95.49 | 90.00 | -1030.135 eV | 2.68% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.415 | 7.283 | 16.827 | 90.00 | 99.14 | 90.00 | -179989.387 kJ/mol | 1.11% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.442 | 7.638 | 17.502 | 90.00 | 98.24 | 90.00 | -1024.845 eV | 0.71% | 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.