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) | 5.832 | 11.574 | 19.466 | 90.00 | 97.91 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.940 | 11.797 | 18.833 | 90.00 | 99.46 | 90.00 | -865.253 eV | 1.31% | Download CIF |
| MACE-OFF | P21/c (14) | 5.774 | 11.440 | 19.178 | 90.00 | 96.89 | 90.00 | -105889.830 kJ/mol | 0.70% | Download CIF |
| UMA Best | P21/c (14) | 5.877 | 11.620 | 19.434 | 90.00 | 97.99 | 90.00 | -862.488 eV | 0.23% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.939 | 12.045 | 19.048 | 90.00 | 100.85 | 90.00 | -863.851 eV | 1.61% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.765 | 12.062 | 19.092 | 90.00 | 101.13 | 90.00 | -105889.212 kJ/mol | 1.51% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.941 | 12.344 | 19.222 | 90.00 | 101.41 | 90.00 | -861.877 eV | 1.95% | 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.