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 | Pnma (62) | 11.305 | 6.730 | 14.160 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | Pnma (62) | 11.096 | 6.683 | 14.930 | 90.00 | 90.00 | 90.00 | -695.804 eV | 1.33% | Download CIF |
| MACE-OFF | Pnma (62) | 11.307 | 6.572 | 15.412 | 90.00 | 90.00 | 90.00 | -84688.239 kJ/mol | 1.87% | Download CIF |
| UMA | Pnma (62) | 11.387 | 6.762 | 15.354 | 90.00 | 90.00 | 90.00 | -695.095 eV | 1.61% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.789 | 10.892 | 13.654 | 90.00 | 108.03 | 90.00 | -697.402 eV | 19.23% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.615 | 11.326 | 14.058 | 90.00 | 102.06 | 90.00 | -84689.048 kJ/mol | 19.53% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.838 | 11.444 | 14.343 | 90.00 | 100.55 | 90.00 | -695.843 eV | 19.45% | 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.