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) | 4.187 | 7.235 | 10.337 | 81.09 | 83.31 | 75.04 | - | - | Download CIF |
| MACE | P-1 (2) | 3.623 | 8.377 | 9.777 | 67.46 | 88.54 | 87.60 | -190.588 eV | 8.68% | Download CIF |
| MACE-OFF | P-1 (2) | 4.225 | 7.155 | 9.918 | 91.95 | 100.91 | 106.54 | -29456.564 kJ/mol | 6.56% | Download CIF |
| UMA Best | P-1 (2) | 4.256 | 7.294 | 10.533 | 80.72 | 83.30 | 75.80 | -189.924 eV | 0.84% | Download CIF |
| GAFF+MACE | P-1 (2) | 3.554 | 8.573 | 8.595 | 110.18 | 96.13 | 98.68 | -190.484 eV | 14.48% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 3.624 | 8.463 | 9.683 | 111.70 | 92.83 | 91.61 | -29456.295 kJ/mol | 11.37% | Download CIF |
| GAFF+UMA | P1 (1) | 3.786 | 8.532 | 10.008 | 109.16 | 92.28 | 91.08 | -189.801 eV | 10.03% | 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.