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 | P-1 (2) | 10.102 | 12.501 | 13.119 | 100.26 | 104.41 | 111.31 | - | - | Download CIF |
| MACE | P-1 (2) | 9.654 | 12.292 | 12.798 | 99.44 | 109.58 | 98.57 | -890.388 eV | 3.16% | Download CIF |
| MACE-OFF | P-1 (2) | 10.025 | 12.350 | 12.842 | 103.12 | 105.30 | 109.77 | -140747.117 kJ/mol | 1.17% | Download CIF |
| UMA Best | P-1 (2) | 10.110 | 12.503 | 13.119 | 100.27 | 104.39 | 111.32 | -888.177 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.552 | 12.101 | 12.933 | 100.57 | 96.34 | 107.10 | -890.267 eV | 2.85% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.836 | 12.312 | 12.950 | 105.53 | 101.04 | 109.60 | -140747.065 kJ/mol | 1.87% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.878 | 12.334 | 13.268 | 101.96 | 99.86 | 110.56 | -888.059 eV | 1.43% | 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.