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) | 11.782 | 10.169 | 19.792 | 90.00 | 123.29 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.291 | 9.884 | 19.621 | 90.00 | 126.45 | 90.00 | -1198.058 eV | 1.62% | Download CIF |
| MACE-OFF Best | P21/c (14) | 11.652 | 10.133 | 19.427 | 90.00 | 123.75 | 90.00 | -232809.955 kJ/mol | 0.59% | Download CIF |
| UMA | P21/c (14) | 11.984 | 10.308 | 20.033 | 90.00 | 123.49 | 90.00 | -1192.515 eV | 0.73% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.409 | 9.697 | 19.731 | 90.00 | 126.41 | 90.00 | -1198.070 eV | 2.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.582 | 10.103 | 19.544 | 90.00 | 123.47 | 90.00 | -232809.790 kJ/mol | 0.62% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.991 | 10.287 | 19.755 | 90.00 | 122.31 | 90.00 | -1192.448 eV | 0.61% | 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.