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) | 7.620 | 14.490 | 11.830 | 90.00 | 94.10 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.482 | 14.799 | 11.531 | 90.00 | 96.20 | 90.00 | -851.468 eV | 1.27% | Download CIF |
| MACE-OFF | P21/c (14) | 6.476 | 14.734 | 10.318 | 90.00 | 98.98 | 90.00 | -78253.748 kJ/mol | 5.37% | Download CIF |
| UMA | P21/c (14) | 7.552 | 14.477 | 11.765 | 90.00 | 95.93 | 90.00 | -849.026 eV | 0.43% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.555 | 14.536 | 11.621 | 90.00 | 95.02 | 90.00 | -851.291 eV | 0.57% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.448 | 14.300 | 11.620 | 90.00 | 95.23 | 90.00 | -79253.732 kJ/mol | 0.99% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 7.615 | 14.435 | 11.809 | 90.00 | 95.08 | 90.00 | -848.981 eV | 0.19% | 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.