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) | 5.229 | 10.593 | 15.661 | 90.00 | 102.75 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.145 | 10.832 | 14.816 | 90.00 | 104.22 | 90.00 | -548.210 eV | 1.68% | Download CIF |
| MACE-OFF | P21/c (14) | 5.100 | 10.552 | 14.804 | 90.00 | 106.10 | 90.00 | -60298.997 kJ/mol | 1.70% | Download CIF |
| UMA Best | P21/c (14) | 5.235 | 10.605 | 15.675 | 90.00 | 102.83 | 90.00 | -546.777 eV | 0.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.836 | 11.260 | 15.408 | 90.00 | 103.72 | 90.00 | -548.069 eV | 2.66% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.849 | 10.990 | 14.949 | 90.00 | 106.27 | 90.00 | -60298.953 kJ/mol | 2.92% | Download CIF |
| GAFF+UMA | P21 (4) | 4.767 | 11.388 | 14.930 | 90.00 | 92.87 | 90.00 | -546.754 eV | 4.42% | 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.