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) | 10.738 | 17.604 | 15.272 | 90.00 | 133.89 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.514 | 17.396 | 14.529 | 90.00 | 132.30 | 90.00 | -1410.835 eV | 1.50% | Download CIF |
| MACE-OFF | P21/c (14) | 10.373 | 17.186 | 14.904 | 90.00 | 133.61 | 90.00 | -167913.499 kJ/mol | 1.39% | Download CIF |
| UMA Best | P21/c (14) | 10.710 | 17.511 | 15.240 | 90.00 | 133.89 | 90.00 | -1403.917 eV | 0.17% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.499 | 17.442 | 14.439 | 90.00 | 132.01 | 90.00 | -1410.863 eV | 1.61% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.330 | 17.329 | 14.813 | 90.00 | 133.38 | 90.00 | -167913.478 kJ/mol | 1.44% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.580 | 17.543 | 15.099 | 90.00 | 133.29 | 90.00 | -1403.827 eV | 0.55% | 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.