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) | 6.949 | 19.592 | 11.743 | 90.00 | 98.63 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.690 | 18.751 | 11.509 | 90.00 | 98.20 | 90.00 | -1019.368 eV | 1.71% | Download CIF |
| MACE-OFF | P21/c (14) | 6.769 | 18.631 | 11.408 | 90.00 | 97.87 | 90.00 | -112288.477 kJ/mol | 1.80% | Download CIF |
| UMA Best | P21/c (14) | 6.915 | 19.312 | 11.709 | 90.00 | 98.47 | 90.00 | -1014.365 eV | 0.38% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.611 | 18.956 | 11.478 | 90.00 | 98.37 | 90.00 | -1019.318 eV | 1.75% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.750 | 18.580 | 11.430 | 90.00 | 98.28 | 90.00 | -112288.478 kJ/mol | 1.82% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.737 | 19.324 | 11.840 | 90.00 | 100.45 | 90.00 | -1014.276 eV | 1.04% | 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.