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 (4) | 8.190 | 5.746 | 16.269 | 90.00 | 97.80 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.050 | 5.673 | 16.007 | 90.00 | 98.38 | 90.00 | -485.238 eV | 0.82% | Download CIF |
| MACE-OFF | P21 (4) | 8.018 | 5.630 | 16.093 | 90.00 | 97.51 | 90.00 | -55135.832 kJ/mol | 0.89% | Download CIF |
| UMA Best | P21 (4) | 8.191 | 5.749 | 16.286 | 90.00 | 97.79 | 90.00 | -483.339 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 7.160 | 6.023 | 16.442 | 90.00 | 90.62 | 90.00 | -485.343 eV | 3.74% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.323 | 5.702 | 17.036 | 90.00 | 92.65 | 90.00 | -55135.814 kJ/mol | 3.16% | Download CIF |
| GAFF+UMA | P21 (4) | 7.506 | 5.892 | 17.249 | 90.00 | 93.30 | 90.00 | -483.232 eV | 3.23% | 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.