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) | 12.426 | 17.140 | 9.419 | 90.00 | 104.22 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.968 | 16.252 | 9.190 | 90.00 | 99.89 | 90.00 | -1308.183 eV | 2.28% | Download CIF |
| MACE-OFF | P21/c (14) | 12.181 | 16.812 | 9.029 | 90.00 | 106.12 | 90.00 | -146554.856 kJ/mol | 1.51% | Download CIF |
| UMA Best | P21/c (14) | 12.400 | 16.987 | 9.346 | 90.00 | 103.79 | 90.00 | -1296.469 eV | 0.35% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.007 | 16.281 | 9.149 | 90.00 | 100.44 | 90.00 | -1308.175 eV | 2.22% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.209 | 16.672 | 9.306 | 90.00 | 107.89 | 90.00 | -146554.655 kJ/mol | 1.29% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.283 | 16.721 | 9.571 | 90.00 | 106.45 | 90.00 | -1296.185 eV | 1.08% | 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.