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) | 7.329 | 16.841 | 9.847 | 90.00 | 125.13 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.443 | 16.506 | 9.687 | 90.00 | 126.67 | 90.00 | -668.164 eV | 1.00% | Download CIF |
| MACE-OFF | P21/c (14) | 7.182 | 16.796 | 9.414 | 90.00 | 123.98 | 90.00 | -76912.956 kJ/mol | 1.22% | Download CIF |
| UMA Best | P21/c (14) | 7.331 | 16.852 | 9.849 | 90.00 | 125.12 | 90.00 | -665.327 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.503 | 16.421 | 9.699 | 90.00 | 126.90 | 90.00 | -668.169 eV | 1.23% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.178 | 16.890 | 9.477 | 90.00 | 123.92 | 90.00 | -76912.824 kJ/mol | 1.13% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.301 | 17.006 | 9.928 | 90.00 | 125.49 | 90.00 | -665.253 eV | 0.40% | 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.