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 (5) | 22.168 | 6.613 | 10.736 | 90.00 | 108.28 | 90.00 | - | - | Download CIF |
| MACE | C2 (5) | 21.486 | 6.495 | 10.751 | 90.00 | 108.47 | 90.00 | -1017.479 eV | 0.85% | Download CIF |
| MACE-OFF | C2 (5) | 21.828 | 6.478 | 10.624 | 90.00 | 108.23 | 90.00 | -94288.786 kJ/mol | 0.77% | Download CIF |
| UMA Best | C2 (5) | 22.003 | 6.546 | 10.728 | 90.00 | 108.17 | 90.00 | -1013.410 eV | 0.32% | Download CIF |
| GAFF+MACE | C2 (5) | 22.190 | 6.600 | 10.482 | 90.00 | 108.13 | 90.00 | -1017.188 eV | 0.46% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 21.967 | 6.484 | 10.355 | 90.00 | 107.96 | 90.00 | -94288.683 kJ/mol | 1.10% | Download CIF |
| GAFF+UMA | C2 (5) | 22.279 | 6.589 | 10.486 | 90.00 | 108.58 | 90.00 | -1013.274 eV | 0.56% | 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.