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) | 4.834 | 25.640 | 12.355 | 90.00 | 102.47 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.775 | 25.981 | 12.004 | 90.00 | 103.32 | 90.00 | -1017.665 eV | 0.98% | Download CIF |
| MACE-OFF | P21/c (14) | 4.722 | 24.836 | 12.088 | 90.00 | 102.75 | 90.00 | -116667.419 kJ/mol | 1.29% | Download CIF |
| UMA Best | P21/c (14) | 4.830 | 25.619 | 12.347 | 90.00 | 102.47 | 90.00 | -1016.101 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.720 | 26.119 | 12.038 | 90.00 | 106.15 | 90.00 | -1017.853 eV | 1.47% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.108 | 23.245 | 12.161 | 90.00 | 108.07 | 90.00 | -117610.485 kJ/mol | 3.28% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.728 | 26.020 | 12.366 | 90.00 | 104.09 | 90.00 | -1016.101 eV | 0.78% | 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.