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 | C2/c (15) | 19.294 | 12.444 | 14.295 | 90.00 | 129.66 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 18.860 | 12.559 | 14.306 | 90.00 | 130.16 | 90.00 | -1882.956 eV | 0.59% | Download CIF |
| MACE-OFF | C2/c (15) | 19.138 | 12.404 | 14.177 | 90.00 | 132.06 | 90.00 | -227544.432 kJ/mol | 0.55% | Download CIF |
| UMA Best | C2/c (15) | 19.300 | 12.459 | 14.296 | 90.00 | 129.70 | 90.00 | -1873.326 eV | 0.03% | Download CIF |
| GAFF+MACE | C2/c (15) | 18.736 | 12.487 | 14.460 | 90.00 | 130.13 | 90.00 | -1882.967 eV | 0.78% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 18.348 | 12.310 | 14.321 | 90.00 | 128.41 | 90.00 | -227544.018 kJ/mol | 1.14% | Download CIF |
| GAFF+UMA | C2/c (15) | 18.897 | 12.327 | 14.282 | 90.00 | 127.29 | 90.00 | -1872.912 eV | 0.73% | 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.