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) | 22.017 | 12.017 | 15.289 | 90.00 | 117.57 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 22.312 | 11.866 | 14.945 | 90.00 | 113.57 | 90.00 | -2430.465 eV | 1.18% | Download CIF |
| MACE-OFF | C2/c (15) | 21.832 | 12.020 | 15.179 | 90.00 | 121.75 | 90.00 | -294006.657 kJ/mol | 0.65% | Download CIF |
| UMA Best | C2/c (15) | 21.973 | 12.009 | 15.204 | 90.00 | 118.48 | 90.00 | -2422.121 eV | 0.22% | Download CIF |
| GAFF+MACE | C2/c (15) | 22.354 | 11.882 | 14.918 | 90.00 | 113.68 | 90.00 | -2430.465 eV | 1.21% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 21.947 | 12.040 | 15.023 | 90.00 | 121.82 | 90.00 | -294006.756 kJ/mol | 0.77% | Download CIF |
| GAFF+UMA | C2/c (15) | 22.224 | 12.056 | 15.025 | 90.00 | 118.47 | 90.00 | -2422.047 eV | 0.58% | 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.