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) | 13.737 | 6.740 | 34.070 | 90.00 | 101.15 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 13.841 | 6.611 | 33.536 | 90.00 | 101.77 | 90.00 | -2194.190 eV | 0.76% | Download CIF |
| MACE-OFF | C2/c (15) | 13.406 | 6.669 | 32.767 | 90.00 | 100.07 | 90.00 | -240352.547 kJ/mol | 1.32% | Download CIF |
| UMA Best | C2/c (15) | 13.740 | 6.743 | 34.075 | 90.00 | 101.14 | 90.00 | -2189.615 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 13.592 | 6.560 | 33.928 | 90.00 | 100.24 | 90.00 | -2193.977 eV | 0.77% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 12.966 | 6.624 | 33.901 | 90.00 | 98.18 | 90.00 | -240352.374 kJ/mol | 1.58% | Download CIF |
| GAFF+UMA | C2/c (15) | 13.671 | 6.718 | 33.791 | 90.00 | 100.75 | 90.00 | -2189.523 eV | 0.31% | 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.