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) | 23.644 | 5.289 | 11.590 | 90.00 | 90.12 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 22.792 | 5.332 | 12.588 | 90.00 | 103.43 | 90.00 | -1031.476 eV | 3.40% | Download CIF |
| MACE-OFF | C2/c (15) | 23.343 | 4.346 | 13.588 | 90.00 | 92.22 | 90.00 | -161910.021 kJ/mol | 6.25% | Download CIF |
| UMA Best | C2/c (15) | 23.687 | 5.346 | 11.977 | 90.00 | 90.79 | 90.00 | -1029.993 eV | 0.83% | Download CIF |
| GAFF+MACE | C2/c (15) | 22.870 | 5.395 | 12.389 | 90.00 | 102.02 | 90.00 | -1031.433 eV | 3.13% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 23.872 | 6.205 | 10.038 | 90.00 | 94.27 | 90.00 | -161909.690 kJ/mol | 5.67% | Download CIF |
| GAFF+UMA | C2/c (15) | 23.694 | 5.527 | 11.780 | 90.00 | 92.23 | 90.00 | -1030.009 eV | 1.26% | 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.