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) | 8.193 | 11.351 | 12.511 | 90.00 | 106.49 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.911 | 11.071 | 12.277 | 90.00 | 105.68 | 90.00 | -726.805 eV | 1.37% | Download CIF |
| MACE-OFF | P21/c (14) | 7.634 | 11.405 | 12.226 | 90.00 | 104.64 | 90.00 | -97317.808 kJ/mol | 1.77% | Download CIF |
| UMA Best | P21/c (14) | 8.194 | 11.349 | 12.514 | 90.00 | 106.47 | 90.00 | -722.525 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.741 | 11.308 | 12.114 | 90.00 | 99.42 | 90.00 | -726.485 eV | 2.16% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.695 | 11.238 | 12.192 | 90.00 | 99.95 | 90.00 | -97317.444 kJ/mol | 2.21% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.977 | 11.366 | 12.380 | 90.00 | 100.69 | 90.00 | -722.331 eV | 1.17% | 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.