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) | 10.895 | 20.050 | 8.641 | 90.00 | 90.16 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.830 | 19.410 | 8.781 | 90.00 | 93.10 | 90.00 | -1266.504 eV | 1.17% | Download CIF |
| MACE-OFF | P21/c (14) | 10.693 | 19.939 | 8.652 | 90.00 | 92.99 | 90.00 | -138634.960 kJ/mol | 0.68% | Download CIF |
| UMA Best | P21/c (14) | 10.901 | 20.056 | 8.648 | 90.00 | 90.17 | 90.00 | -1264.057 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.909 | 19.362 | 8.754 | 90.00 | 93.88 | 90.00 | -1266.491 eV | 1.15% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.666 | 19.956 | 8.670 | 90.00 | 93.57 | 90.00 | -138634.997 kJ/mol | 0.80% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.085 | 20.121 | 8.510 | 90.00 | 91.73 | 90.00 | -1263.904 eV | 0.75% | 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.